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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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/H211-9435edda/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H211-9435edda/inputs/seq.fa: 2 curr_seq: _AUUCUCCUGCCUCAGUCUCCU_ curr_seq: _AGGAGACUGAGGCAGGAGAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUCUCCUGCCUCAGUCUCCU chainId: B, chainSeq: AGGAGACUGAGGCAGGAGAAU 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: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 658.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.756576 (E_RNA) where: Base-Base interactions energy: -1.532 where: short stacking energy: -1.532 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -346.660617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.660617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.191015 (E_RNA) where: Base-Base interactions energy: -250.390 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.943 local terms energy: -114.857604 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 19.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -379.651516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.651516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.569839 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -94.309 Base-Backbone interact. energy: 0.123 local terms energy: -115.001251 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -347.904277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.904277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.215879 (E_RNA) where: Base-Base interactions energy: -238.655 where: short stacking energy: -79.585 Base-Backbone interact. energy: -0.167 local terms energy: -119.394200 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -356.862955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.862955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.019763 (E_RNA) where: Base-Base interactions energy: -253.833 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.051 local terms energy: -111.398570 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -296.182550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.182550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.862484 (E_RNA) where: Base-Base interactions energy: -205.456 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.426 local terms energy: -113.088764 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 21.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -337.826249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.826249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.835075 (E_RNA) where: Base-Base interactions energy: -248.483 where: short stacking energy: -93.858 Base-Backbone interact. energy: -1.810 local terms energy: -101.647061 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 14.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -337.461859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.461859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.641651 (E_RNA) where: Base-Base interactions energy: -248.637 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.932 local terms energy: -109.992464 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 14.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.919 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -241.482771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.482771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.365882 (E_RNA) where: Base-Base interactions energy: -163.360 where: short stacking energy: -48.381 Base-Backbone interact. energy: -0.337 local terms energy: -97.669188 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 19.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -281.223990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.223990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.648721 (E_RNA) where: Base-Base interactions energy: -203.119 where: short stacking energy: -73.069 Base-Backbone interact. energy: 1.780 local terms energy: -100.099898 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 19.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -285.673307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.673307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.688651 (E_RNA) where: Base-Base interactions energy: -213.750 where: short stacking energy: -77.876 Base-Backbone interact. energy: -0.314 local terms energy: -84.625016 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 13.015 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -419.954530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.954530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.862008 (E_RNA) where: Base-Base interactions energy: -302.431 where: short stacking energy: -112.953 Base-Backbone interact. energy: -0.126 local terms energy: -129.348685 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -447.038509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.038509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395668 (E_RNA) where: Base-Base interactions energy: -333.442 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.086 local terms energy: -115.867491 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -381.686585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.686585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.124007 (E_RNA) where: Base-Base interactions energy: -299.459 where: short stacking energy: -107.837 Base-Backbone interact. energy: -0.302 local terms energy: -93.363103 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -380.519080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.519080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.681478 (E_RNA) where: Base-Base interactions energy: -288.988 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.732 local terms energy: -98.275863 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -340.791290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.791290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.764246 (E_RNA) where: Base-Base interactions energy: -249.689 where: short stacking energy: -76.895 Base-Backbone interact. energy: -0.490 local terms energy: -103.160269 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 11.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -381.295973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.295973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.349152 (E_RNA) where: Base-Base interactions energy: -288.386 where: short stacking energy: -95.413 Base-Backbone interact. energy: -0.011 local terms energy: -97.088064 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -346.486343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.486343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.172735 (E_RNA) where: Base-Base interactions energy: -259.232 where: short stacking energy: -71.402 Base-Backbone interact. energy: -0.143 local terms energy: -95.797122 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -348.037555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.037555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.843019 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -95.681 Base-Backbone interact. energy: -1.138 local terms energy: -114.753353 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 24.805 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -301.685856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.685856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.249744 (E_RNA) where: Base-Base interactions energy: -232.695 where: short stacking energy: -81.121 Base-Backbone interact. energy: -1.013 local terms energy: -84.346194 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 13.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -280.017315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.017315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.586476 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -70.512 Base-Backbone interact. energy: -0.455 local terms energy: -89.545301 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 13.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -474.384210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.384210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.671316 (E_RNA) where: Base-Base interactions energy: -356.360 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.326 local terms energy: -120.985520 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -455.143926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.143926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.758900 (E_RNA) where: Base-Base interactions energy: -335.310 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.529 local terms energy: -123.919703 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -392.410606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.410606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.377570 (E_RNA) where: Base-Base interactions energy: -283.785 where: short stacking energy: -109.466 Base-Backbone interact. energy: -0.169 local terms energy: -122.423922 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 13.967 (S_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: 4 Temperature: 1.050000 Total energy: -407.748407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.748407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.270033 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.110 local terms energy: -103.652560 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -418.435205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.435205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.596406 (E_RNA) where: Base-Base interactions energy: -315.078 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.184 local terms energy: -116.334418 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -32.525 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -356.868400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.868400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.223884 (E_RNA) where: Base-Base interactions energy: -259.771 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.720 local terms energy: -109.733513 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 13.355 (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: 4 Temperature: 1.200000 Total energy: -426.955011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.955011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.947862 (E_RNA) where: Base-Base interactions energy: -301.367 where: short stacking energy: -111.046 Base-Backbone interact. energy: -1.799 local terms energy: -136.649515 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 10.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.353973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.353973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.833420 (E_RNA) where: Base-Base interactions energy: -245.427 where: short stacking energy: -91.127 Base-Backbone interact. energy: -1.706 local terms energy: -94.222628 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 13.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -312.560616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.560616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.494235 (E_RNA) where: Base-Base interactions energy: -237.564 where: short stacking energy: -86.133 Base-Backbone interact. energy: 0.797 local terms energy: -91.726695 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 15.934 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -311.328530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.328530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.775887 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -95.344 Base-Backbone interact. energy: 0.124 local terms energy: -101.969354 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 22.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -496.801579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.801579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.340971 (E_RNA) where: Base-Base interactions energy: -371.692 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.152 local terms energy: -126.497040 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 1.539 (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: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -482.183918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.183918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.936442 (E_RNA) where: Base-Base interactions energy: -351.381 where: short stacking energy: -133.813 Base-Backbone interact. energy: -1.025 local terms energy: -137.530339 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -35.191 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: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -432.599859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.599859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.557184 (E_RNA) where: Base-Base interactions energy: -312.215 where: short stacking energy: -120.226 Base-Backbone interact. energy: -1.583 local terms energy: -129.759174 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -454.495243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.495243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.094635 (E_RNA) where: Base-Base interactions energy: -336.830 where: short stacking energy: -107.666 Base-Backbone interact. energy: 2.065 local terms energy: -124.328926 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -430.678242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.678242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.452798 (E_RNA) where: Base-Base interactions energy: -318.158 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.430 local terms energy: -128.222700 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 15.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -427.719523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.719523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.679030 (E_RNA) where: Base-Base interactions energy: -312.688 where: short stacking energy: -112.544 Base-Backbone interact. energy: 1.531 local terms energy: -126.522173 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 9.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -368.677408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.677408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.927973 (E_RNA) where: Base-Base interactions energy: -295.347 where: short stacking energy: -108.039 Base-Backbone interact. energy: -0.447 local terms energy: -85.648775 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 11.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -365.665789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.665789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.429569 (E_RNA) where: Base-Base interactions energy: -263.673 where: short stacking energy: -97.155 Base-Backbone interact. energy: 0.427 local terms energy: -111.184194 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -407.439514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.439514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.974165 (E_RNA) where: Base-Base interactions energy: -313.802 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.137 local terms energy: -104.035132 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -360.282881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.282881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.725485 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -95.785 Base-Backbone interact. energy: 1.558 local terms energy: -104.739774 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -496.875660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.875660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.981397 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -122.530 Base-Backbone interact. energy: -0.168 local terms energy: -123.773011 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -28.723 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -496.996535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.996535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.925925 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.175 local terms energy: -129.516022 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -462.465295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.465295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.234521 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -116.175 Base-Backbone interact. energy: -0.509 local terms energy: -121.919113 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 5.769 (S_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: -447.078306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.078306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.032862 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -122.873 Base-Backbone interact. energy: 2.457 local terms energy: -127.901357 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -451.724506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.724506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.870780 (E_RNA) where: Base-Base interactions energy: -335.004 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.422 local terms energy: -121.445281 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 5.146 (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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -431.294453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.294453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.861866 (E_RNA) where: Base-Base interactions energy: -324.094 where: short stacking energy: -129.833 Base-Backbone interact. energy: 0.338 local terms energy: -119.105696 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -400.871194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.871194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.084337 (E_RNA) where: Base-Base interactions energy: -303.084 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.745 local terms energy: -107.042563 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -437.005342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.005342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.393909 (E_RNA) where: Base-Base interactions energy: -318.658 where: short stacking energy: -116.163 Base-Backbone interact. energy: -0.113 local terms energy: -123.975508 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -445.600646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.600646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.719733 (E_RNA) where: Base-Base interactions energy: -340.180 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.439 local terms energy: -115.147007 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -388.963217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.963217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174042 (E_RNA) where: Base-Base interactions energy: -284.126 where: short stacking energy: -119.168 Base-Backbone interact. energy: 0.309 local terms energy: -116.357371 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -503.355517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.348837 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -116.815 Base-Backbone interact. energy: 0.173 local terms energy: -131.127722 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -496.489502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.489502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.777419 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.174 local terms energy: -128.838602 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 5.288 (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: 7 Temperature: 1.000000 Total energy: -477.506522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.037607 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -124.535 Base-Backbone interact. energy: 0.497 local terms energy: -117.017056 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -459.775833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.406431 (E_RNA) where: Base-Base interactions energy: -330.802 where: short stacking energy: -125.447 Base-Backbone interact. energy: -0.453 local terms energy: -136.575243 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -458.418586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.418586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.218911 (E_RNA) where: Base-Base interactions energy: -335.990 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.320 local terms energy: -132.908990 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -502.376762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.376762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.380533 (E_RNA) where: Base-Base interactions energy: -372.179 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.124 local terms energy: -136.077569 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 6.004 (S_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: 7 Temperature: 1.200000 Total energy: -404.993566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.993566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.869459 (E_RNA) where: Base-Base interactions energy: -305.885 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.918 local terms energy: -107.752231 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -473.529579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.529579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.485035 (E_RNA) where: Base-Base interactions energy: -341.363 where: short stacking energy: -130.822 Base-Backbone interact. energy: 1.909 local terms energy: -144.412074 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -443.960821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.960821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.346622 (E_RNA) where: Base-Base interactions energy: -337.670 where: short stacking energy: -121.675 Base-Backbone interact. energy: -0.273 local terms energy: -111.448410 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -445.692932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.692932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.006570 (E_RNA) where: Base-Base interactions energy: -333.425 where: short stacking energy: -122.985 Base-Backbone interact. energy: -0.829 local terms energy: -119.166629 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -501.878257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.878257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.969557 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -144.311 Base-Backbone interact. energy: 0.080 local terms energy: -127.025308 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -493.071033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.071033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.588149 (E_RNA) where: Base-Base interactions energy: -357.339 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.785 local terms energy: -138.464212 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 3.517 (S_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: 8 Temperature: 1.000000 Total energy: -484.989195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.989195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.142225 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -121.700 Base-Backbone interact. energy: -0.390 local terms energy: -130.063096 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -31.404 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: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -456.304730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.304730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.636050 (E_RNA) where: Base-Base interactions energy: -341.970 where: short stacking energy: -124.457 Base-Backbone interact. energy: 1.226 local terms energy: -124.020402 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -539.293709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.293709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.780767 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.047 local terms energy: -142.975010 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -448.083046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.083046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.318346 (E_RNA) where: Base-Base interactions energy: -319.827 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.250 local terms energy: -135.240775 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -483.840210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.840210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.144025 (E_RNA) where: Base-Base interactions energy: -355.277 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.126 local terms energy: -134.740900 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -420.952131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.952131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.004704 (E_RNA) where: Base-Base interactions energy: -314.951 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.442 local terms energy: -110.896431 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -472.033333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.033333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.763892 (E_RNA) where: Base-Base interactions energy: -353.002 where: short stacking energy: -125.267 Base-Backbone interact. energy: -0.304 local terms energy: -121.457976 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -459.114856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.114856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799094 (E_RNA) where: Base-Base interactions energy: -332.572 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.901 local terms energy: -134.455271 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -512.837682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.837682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.239246 (E_RNA) where: Base-Base interactions energy: -377.970 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.799 local terms energy: -138.470092 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -497.267844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.267844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.965573 (E_RNA) where: Base-Base interactions energy: -368.895 where: short stacking energy: -123.381 Base-Backbone interact. energy: -0.086 local terms energy: -130.252033 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -501.605044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.605044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.160906 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -134.255 Base-Backbone interact. energy: -0.123 local terms energy: -123.879296 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -570.394081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623821 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.632 local terms energy: -150.521299 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -463.856718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.856718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.773105 (E_RNA) where: Base-Base interactions energy: -349.533 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.692 local terms energy: -124.832599 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -484.298848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.298848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.466433 (E_RNA) where: Base-Base interactions energy: -359.887 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.333 local terms energy: -133.246723 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -412.514568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.514568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.995880 (E_RNA) where: Base-Base interactions energy: -308.897 where: short stacking energy: -121.811 Base-Backbone interact. energy: 0.935 local terms energy: -116.033877 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 11.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -488.697699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.697699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.886059 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.041 local terms energy: -137.847560 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -437.210117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.210117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.963936 (E_RNA) where: Base-Base interactions energy: -320.705 where: short stacking energy: -117.051 Base-Backbone interact. energy: 0.799 local terms energy: -121.116082 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -421.657277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.657277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.702247 (E_RNA) where: Base-Base interactions energy: -327.933 where: short stacking energy: -120.974 Base-Backbone interact. energy: -1.041 local terms energy: -101.495774 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -513.393461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.393461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414653 (E_RNA) where: Base-Base interactions energy: -381.134 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.157 local terms energy: -134.123155 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -510.562526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.562526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.838464 (E_RNA) where: Base-Base interactions energy: -386.090 where: short stacking energy: -134.365 Base-Backbone interact. energy: -0.241 local terms energy: -124.506958 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -581.154003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.154003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545356 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.000 local terms energy: -153.687136 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -49.996 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -501.876800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.876800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.298587 (E_RNA) where: Base-Base interactions energy: -371.535 where: short stacking energy: -128.367 Base-Backbone interact. energy: 0.147 local terms energy: -130.910777 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -30.909 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: 10 Temperature: 1.100000 Total energy: -494.911217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.911217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.532089 (E_RNA) where: Base-Base interactions energy: -359.713 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.022 local terms energy: -141.796877 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 6.621 (S_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: 10 Temperature: 1.150000 Total energy: -485.359020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.359020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.974048 (E_RNA) where: Base-Base interactions energy: -351.382 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.652 local terms energy: -139.265767 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -530.655354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.655354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.929651 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.052 local terms energy: -129.266112 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -404.249917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.249917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.771607 (E_RNA) where: Base-Base interactions energy: -298.779 where: short stacking energy: -115.854 Base-Backbone interact. energy: -0.545 local terms energy: -117.448203 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 12.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -423.216985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.216985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.510765 (E_RNA) where: Base-Base interactions energy: -312.744 where: short stacking energy: -117.079 Base-Backbone interact. energy: -0.054 local terms energy: -114.712027 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -412.422313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.422313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.673011 (E_RNA) where: Base-Base interactions energy: -299.498 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.892 local terms energy: -121.283490 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -523.180263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.180263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.044404 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.284 local terms energy: -140.849839 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 3.864 (S_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: 11 Temperature: 0.950000 Total energy: -583.989167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188827 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.008 local terms energy: -150.782233 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -509.506692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.506692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850693 (E_RNA) where: Base-Base interactions energy: -383.420 where: short stacking energy: -128.026 Base-Backbone interact. energy: 0.199 local terms energy: -127.629962 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -501.912909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.912909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.952972 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.044 local terms energy: -144.864767 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -508.562083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.562083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.485072 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -143.440 Base-Backbone interact. energy: 1.455 local terms energy: -128.174688 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -572.650166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.007964 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.117 local terms energy: -152.858097 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -486.275674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.275674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.506573 (E_RNA) where: Base-Base interactions energy: -356.589 where: short stacking energy: -140.619 Base-Backbone interact. energy: -1.019 local terms energy: -136.897590 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -433.490465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.490465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.894603 (E_RNA) where: Base-Base interactions energy: -323.456 where: short stacking energy: -115.590 Base-Backbone interact. energy: 2.662 local terms energy: -116.100515 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -388.066876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.066876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.566445 (E_RNA) where: Base-Base interactions energy: -298.867 where: short stacking energy: -104.591 Base-Backbone interact. energy: -0.344 local terms energy: -102.355067 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 13.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -404.152736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.152736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.143777 (E_RNA) where: Base-Base interactions energy: -290.171 where: short stacking energy: -111.523 Base-Backbone interact. energy: -1.753 local terms energy: -117.220004 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.346 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: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -588.159532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629498 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.002 local terms energy: -155.760085 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.266 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: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -508.125478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.125478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.712351 (E_RNA) where: Base-Base interactions energy: -368.733 where: short stacking energy: -129.716 Base-Backbone interact. energy: 1.421 local terms energy: -145.400210 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 4.587 (S_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: 12 Temperature: 1.000000 Total energy: -509.183273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681219 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.744 local terms energy: -137.672259 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -503.625519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.625519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.571617 (E_RNA) where: Base-Base interactions energy: -368.714 where: short stacking energy: -144.650 Base-Backbone interact. energy: -0.045 local terms energy: -142.812591 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 7.946 (S_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: 12 Temperature: 1.100000 Total energy: -582.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517896 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.001 local terms energy: -157.633900 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -504.567041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.567041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139131 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.499 local terms energy: -132.544172 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -481.436708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.482094 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -140.460 Base-Backbone interact. energy: 0.430 local terms energy: -128.576788 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -425.307839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.307839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.807807 (E_RNA) where: Base-Base interactions energy: -303.071 where: short stacking energy: -118.831 Base-Backbone interact. energy: 0.083 local terms energy: -132.820097 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 10.500 (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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -423.498977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.498977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.927769 (E_RNA) where: Base-Base interactions energy: -315.378 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.547 local terms energy: -117.003214 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -380.264975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.264975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.640904 (E_RNA) where: Base-Base interactions energy: -290.692 where: short stacking energy: -115.217 Base-Backbone interact. energy: -0.054 local terms energy: -96.895059 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -587.624022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.624022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994669 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.002 local terms energy: -147.738922 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -517.896395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.896395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.234271 (E_RNA) where: Base-Base interactions energy: -383.509 where: short stacking energy: -137.748 Base-Backbone interact. energy: 1.025 local terms energy: -140.750064 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 5.338 (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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -503.768413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.755591 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -132.515 Base-Backbone interact. energy: 1.339 local terms energy: -126.359757 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.987 (S_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: 13 Temperature: 1.050000 Total energy: -596.935702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146523 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.001 local terms energy: -156.901934 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -493.195704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.195704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.481793 (E_RNA) where: Base-Base interactions energy: -359.444 where: short stacking energy: -146.970 Base-Backbone interact. energy: -0.295 local terms energy: -144.742683 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 11.286 (S_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: 13 Temperature: 1.150000 Total energy: -491.547789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.547789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.166251 (E_RNA) where: Base-Base interactions energy: -378.629 where: short stacking energy: -140.464 Base-Backbone interact. energy: 0.053 local terms energy: -121.589607 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -512.658508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.658508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339115 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.202 local terms energy: -135.331778 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -37.446 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -422.932181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.932181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.038309 (E_RNA) where: Base-Base interactions energy: -315.567 where: short stacking energy: -108.329 Base-Backbone interact. energy: -1.655 local terms energy: -116.816271 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 11.106 (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: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -453.621388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.621388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.328560 (E_RNA) where: Base-Base interactions energy: -333.423 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.352 local terms energy: -126.553235 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 6.707 (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: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -397.894528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.894528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.745243 (E_RNA) where: Base-Base interactions energy: -292.584 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.484 local terms energy: -112.882299 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -596.620449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.620449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.268440 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.002 local terms energy: -150.742712 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -521.798961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.798961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934085 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.155 local terms energy: -132.981477 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -601.666292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.666292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.059210 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.003 local terms energy: -165.568191 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.393 (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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -509.997932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.997932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158079 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.156 local terms energy: -135.547904 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -514.198459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.198459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.353243 (E_RNA) where: Base-Base interactions energy: -388.731 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.325 local terms energy: -131.705173 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -476.652117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.481560 (E_RNA) where: Base-Base interactions energy: -345.970 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.116 local terms energy: -146.395213 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 15.829 (S_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: 14 Temperature: 1.200000 Total energy: -500.254229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.254229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.538637 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -137.905 Base-Backbone interact. energy: 2.246 local terms energy: -135.340153 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -40.513 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -428.190133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.190133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.112707 (E_RNA) where: Base-Base interactions energy: -332.703 where: short stacking energy: -119.270 Base-Backbone interact. energy: 2.444 local terms energy: -104.854225 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -422.556090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.556090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.524439 (E_RNA) where: Base-Base interactions energy: -305.710 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.850 local terms energy: -126.964281 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -422.115144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.115144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.495737 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -122.219 Base-Backbone interact. energy: 4.558 local terms energy: -107.543133 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -590.584987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202437 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.006 local terms energy: -157.949799 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -603.885663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102169 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.244 local terms energy: -160.860591 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -520.225226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.268903 (E_RNA) where: Base-Base interactions energy: -384.392 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.514 local terms energy: -140.363085 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -510.847694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.847694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.047138 (E_RNA) where: Base-Base interactions energy: -386.541 where: short stacking energy: -147.971 Base-Backbone interact. energy: -0.964 local terms energy: -133.080326 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -497.980297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.980297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.610349 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.296 local terms energy: -125.179929 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 1.630 (S_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: 15 Temperature: 1.150000 Total energy: -517.371957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.371957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.717822 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -140.438 Base-Backbone interact. energy: 3.779 local terms energy: -136.728732 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -36.775 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -463.351162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.351162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.250966 (E_RNA) where: Base-Base interactions energy: -351.483 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.021 local terms energy: -115.746764 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 3.900 (S_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: -422.270067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.270067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.302764 (E_RNA) where: Base-Base interactions energy: -314.934 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.133 local terms energy: -115.236287 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -411.932344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.932344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.515176 (E_RNA) where: Base-Base interactions energy: -296.948 where: short stacking energy: -111.956 Base-Backbone interact. energy: -1.067 local terms energy: -122.500512 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -427.288087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.288087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.544791 (E_RNA) where: Base-Base interactions energy: -318.848 where: short stacking energy: -118.230 Base-Backbone interact. energy: 0.890 local terms energy: -115.586441 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 6.257 (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: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -594.347951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.347951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968492 (E_RNA) where: Base-Base interactions energy: -442.729 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.001 local terms energy: -152.238228 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -601.966256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.966256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145855 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.245 local terms energy: -159.110787 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -513.863345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.863345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984998 (E_RNA) where: Base-Base interactions energy: -388.809 where: short stacking energy: -138.270 Base-Backbone interact. energy: -1.488 local terms energy: -128.688790 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -500.448912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.937831 (E_RNA) where: Base-Base interactions energy: -369.344 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.235 local terms energy: -141.359254 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -506.945864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.945864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.401079 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.134 local terms energy: -120.206818 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -515.370258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.370258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.397239 (E_RNA) where: Base-Base interactions energy: -389.554 where: short stacking energy: -153.897 Base-Backbone interact. energy: 1.968 local terms energy: -128.811341 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -37.802 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -477.279966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.228423 (E_RNA) where: Base-Base interactions energy: -356.895 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.309 local terms energy: -131.023630 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -445.013502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.013502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.293304 (E_RNA) where: Base-Base interactions energy: -332.485 where: short stacking energy: -126.262 Base-Backbone interact. energy: -0.124 local terms energy: -121.684699 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 9.280 (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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -434.035488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.035488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.984347 (E_RNA) where: Base-Base interactions energy: -326.099 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.179 local terms energy: -112.705543 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -415.068431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.068431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.956720 (E_RNA) where: Base-Base interactions energy: -314.436 where: short stacking energy: -114.490 Base-Backbone interact. energy: 0.786 local terms energy: -105.306999 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -30.205 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: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -601.090710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356164 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.000 local terms energy: -161.043759 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.003 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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -596.306771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.371784 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.015 local terms energy: -157.370236 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.675 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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -515.419750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.419750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.358558 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -137.574 Base-Backbone interact. energy: 0.670 local terms energy: -146.232692 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 4.939 (S_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: 17 Temperature: 1.050000 Total energy: -513.901658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.901658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960871 (E_RNA) where: Base-Base interactions energy: -378.668 where: short stacking energy: -136.242 Base-Backbone interact. energy: 1.145 local terms energy: -138.437392 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -502.934685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.934685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.854408 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -132.334 Base-Backbone interact. energy: 0.281 local terms energy: -139.234752 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 2.920 (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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -497.677722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.677722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.059569 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.143 local terms energy: -109.671980 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -488.505540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.505540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.857906 (E_RNA) where: Base-Base interactions energy: -353.835 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.055 local terms energy: -143.967208 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -443.267204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.267204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.369870 (E_RNA) where: Base-Base interactions energy: -334.855 where: short stacking energy: -128.766 Base-Backbone interact. energy: -0.492 local terms energy: -120.023235 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 12.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -410.915654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.915654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.466747 (E_RNA) where: Base-Base interactions energy: -299.819 where: short stacking energy: -109.792 Base-Backbone interact. energy: 0.237 local terms energy: -117.884440 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -33.185 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -417.438773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.438773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.549616 (E_RNA) where: Base-Base interactions energy: -296.986 where: short stacking energy: -110.261 Base-Backbone interact. energy: 0.622 local terms energy: -130.186144 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 9.111 (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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -610.765459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.041916 (E_RNA) where: Base-Base interactions energy: -445.363 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.001 local terms energy: -165.678047 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -599.252184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078971 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.000 local terms energy: -161.962278 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.108 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -531.888269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.380731 (E_RNA) where: Base-Base interactions energy: -391.406 where: short stacking energy: -136.534 Base-Backbone interact. energy: 1.165 local terms energy: -142.138949 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -38.378 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -500.134764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.134764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.297020 (E_RNA) where: Base-Base interactions energy: -369.297 where: short stacking energy: -132.735 Base-Backbone interact. energy: -1.939 local terms energy: -135.060623 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 6.162 (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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -517.470884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.470884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.667614 (E_RNA) where: Base-Base interactions energy: -379.122 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.646 local terms energy: -138.899475 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 1.197 (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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -499.929752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.929752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.415132 (E_RNA) where: Base-Base interactions energy: -371.267 where: short stacking energy: -135.422 Base-Backbone interact. energy: 1.813 local terms energy: -132.960462 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -446.925530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.925530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.728331 (E_RNA) where: Base-Base interactions energy: -329.797 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.043 local terms energy: -122.888932 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -471.818022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.818022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.457679 (E_RNA) where: Base-Base interactions energy: -346.035 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.838 local terms energy: -131.584240 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -447.113661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.113661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.284941 (E_RNA) where: Base-Base interactions energy: -324.024 where: short stacking energy: -125.588 Base-Backbone interact. energy: -1.035 local terms energy: -132.226131 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 10.171 (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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -389.928164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.928164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.743397 (E_RNA) where: Base-Base interactions energy: -287.383 where: short stacking energy: -105.626 Base-Backbone interact. energy: 1.165 local terms energy: -109.958035 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -8.584 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -619.294893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.294893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.582407 (E_RNA) where: Base-Base interactions energy: -447.213 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.002 local terms energy: -172.601530 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -586.808112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804404 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.344 local terms energy: -155.371253 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -539.375006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.375006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.929450 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -148.535 Base-Backbone interact. energy: 0.529 local terms energy: -142.625880 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -524.845802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.845802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.436237 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -147.869 Base-Backbone interact. energy: 0.928 local terms energy: -136.783662 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -500.553459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.553459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.651937 (E_RNA) where: Base-Base interactions energy: -379.791 where: short stacking energy: -133.090 Base-Backbone interact. energy: -2.456 local terms energy: -126.404830 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -457.903187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.903187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.752086 (E_RNA) where: Base-Base interactions energy: -340.103 where: short stacking energy: -126.844 Base-Backbone interact. energy: 1.274 local terms energy: -130.923853 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -498.264886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.264886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.706175 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -128.335 Base-Backbone interact. energy: 0.726 local terms energy: -140.945979 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 7.441 (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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -459.183786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.183786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.921882 (E_RNA) where: Base-Base interactions energy: -349.978 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.236 local terms energy: -119.967272 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 10.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -459.332139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.332139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.460733 (E_RNA) where: Base-Base interactions energy: -347.043 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.137 local terms energy: -116.280453 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -35.807 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: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -397.109481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.109481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.491721 (E_RNA) where: Base-Base interactions energy: -298.292 where: short stacking energy: -121.975 Base-Backbone interact. energy: 3.109 local terms energy: -113.308339 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -603.619846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.619846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735624 (E_RNA) where: Base-Base interactions energy: -445.612 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.002 local terms energy: -158.938000 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -595.872391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682640 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.001 local terms energy: -168.898878 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -47.363 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -534.850195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.850195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.036893 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.085 local terms energy: -138.304091 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -530.024644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.424537 (E_RNA) where: Base-Base interactions energy: -392.549 where: short stacking energy: -144.565 Base-Backbone interact. energy: 4.290 local terms energy: -142.165931 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -483.529730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.529730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.726831 (E_RNA) where: Base-Base interactions energy: -357.767 where: short stacking energy: -126.605 Base-Backbone interact. energy: -0.121 local terms energy: -134.838715 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 9.197 (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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -488.826264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.826264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.680520 (E_RNA) where: Base-Base interactions energy: -361.064 where: short stacking energy: -134.273 Base-Backbone interact. energy: -1.008 local terms energy: -135.608288 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 8.854 (S_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: 20 Temperature: 1.200000 Total energy: -525.973040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.731017 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.094 local terms energy: -141.749935 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -455.419606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.419606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.577103 (E_RNA) where: Base-Base interactions energy: -348.060 where: short stacking energy: -137.528 Base-Backbone interact. energy: -1.562 local terms energy: -112.955911 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -450.658879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.658879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.053323 (E_RNA) where: Base-Base interactions energy: -344.574 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.229 local terms energy: -111.250096 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 5.394 (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: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -398.748664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.748664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.398389 (E_RNA) where: Base-Base interactions energy: -298.413 where: short stacking energy: -117.761 Base-Backbone interact. energy: -0.234 local terms energy: -109.750767 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -612.749764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.749764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.824640 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.001 local terms energy: -169.941587 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -586.758670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575824 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.279 local terms energy: -151.321446 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -538.526732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.526732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.638126 (E_RNA) where: Base-Base interactions energy: -404.514 where: short stacking energy: -146.209 Base-Backbone interact. energy: 2.083 local terms energy: -136.206921 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -527.298212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.298212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.242177 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -150.359 Base-Backbone interact. energy: 3.943 local terms energy: -137.031725 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -35.941 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: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -506.677396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.677396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.682833 (E_RNA) where: Base-Base interactions energy: -376.126 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.213 local terms energy: -141.343686 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 11.005 (S_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: 21 Temperature: 1.150000 Total energy: -562.002795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502534 (E_RNA) where: Base-Base interactions energy: -411.570 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.006 local terms energy: -150.926808 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -479.879720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.879720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177918 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -130.007 Base-Backbone interact. energy: -0.364 local terms energy: -115.197452 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -459.107049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.107049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.879925 (E_RNA) where: Base-Base interactions energy: -341.645 where: short stacking energy: -123.155 Base-Backbone interact. energy: -1.668 local terms energy: -123.567151 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -457.143280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.143280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.701811 (E_RNA) where: Base-Base interactions energy: -339.460 where: short stacking energy: -133.853 Base-Backbone interact. energy: 5.226 local terms energy: -133.468069 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -385.565103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.565103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.514429 (E_RNA) where: Base-Base interactions energy: -285.870 where: short stacking energy: -98.947 Base-Backbone interact. energy: -1.075 local terms energy: -106.568960 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -607.968652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.092315 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.280 local terms energy: -157.832749 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -588.637296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.637296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.008821 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.005 local terms energy: -161.748629 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -549.095571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.095571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.983064 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -152.141 Base-Backbone interact. energy: 0.415 local terms energy: -150.911688 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -537.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135977 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -144.773 Base-Backbone interact. energy: 1.527 local terms energy: -134.564883 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -583.344143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.867626 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.157 local terms energy: -148.296319 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -491.595652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.595652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.352048 (E_RNA) where: Base-Base interactions energy: -360.891 where: short stacking energy: -145.726 Base-Backbone interact. energy: 1.243 local terms energy: -137.704299 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 5.756 (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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -483.606139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.606139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.619053 (E_RNA) where: Base-Base interactions energy: -343.681 where: short stacking energy: -128.699 Base-Backbone interact. energy: -0.909 local terms energy: -143.029029 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -481.599033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.599033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.747711 (E_RNA) where: Base-Base interactions energy: -363.363 where: short stacking energy: -131.904 Base-Backbone interact. energy: -1.619 local terms energy: -118.766203 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 2.149 (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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -440.809531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.809531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.864011 (E_RNA) where: Base-Base interactions energy: -330.060 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.164 local terms energy: -119.640349 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -390.327238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.327238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.006303 (E_RNA) where: Base-Base interactions energy: -295.054 where: short stacking energy: -113.614 Base-Backbone interact. energy: 0.708 local terms energy: -100.661092 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -615.164144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.164144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.385662 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.156 local terms energy: -167.498236 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -586.270061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300091 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.267 local terms energy: -156.023158 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -539.743097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107786 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.174 local terms energy: -144.547548 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -591.233428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.688549 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.002 local terms energy: -161.891844 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -539.437150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.437150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.980314 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -145.854 Base-Backbone interact. energy: 1.881 local terms energy: -145.690155 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -498.254616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434709 (E_RNA) where: Base-Base interactions energy: -365.838 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.261 local terms energy: -143.363511 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 10.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -489.512934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.512934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.918424 (E_RNA) where: Base-Base interactions energy: -356.555 where: short stacking energy: -146.497 Base-Backbone interact. energy: 0.466 local terms energy: -141.829159 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -482.568738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.568738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.178594 (E_RNA) where: Base-Base interactions energy: -367.828 where: short stacking energy: -141.055 Base-Backbone interact. energy: -1.238 local terms energy: -119.112533 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -453.351804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.351804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.071151 (E_RNA) where: Base-Base interactions energy: -338.058 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.317 local terms energy: -120.696659 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -381.642450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.642450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.144180 (E_RNA) where: Base-Base interactions energy: -276.391 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.403 local terms energy: -113.350395 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 8.502 (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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -614.895658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.895658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.037254 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.001 local terms energy: -167.623302 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -587.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951468 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.001 local terms energy: -166.039006 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -47.186 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: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -593.019630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339271 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.008 local terms energy: -152.805375 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -521.472397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.472397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.909764 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -144.469 Base-Backbone interact. energy: 0.255 local terms energy: -134.629163 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -39.844 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -503.757957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.757957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.303154 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.451 local terms energy: -133.092812 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -525.174905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.174905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.000002 (E_RNA) where: Base-Base interactions energy: -393.855 where: short stacking energy: -143.336 Base-Backbone interact. energy: 0.784 local terms energy: -132.928908 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -38.414 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -470.210626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.210626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.354167 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -132.743 Base-Backbone interact. energy: 8.343 local terms energy: -130.394277 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -486.353812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.353812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.903091 (E_RNA) where: Base-Base interactions energy: -361.611 where: short stacking energy: -137.200 Base-Backbone interact. energy: -0.413 local terms energy: -130.879277 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 6.549 (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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -468.935455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.935455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.377999 (E_RNA) where: Base-Base interactions energy: -340.373 where: short stacking energy: -133.509 Base-Backbone interact. energy: 0.127 local terms energy: -137.131236 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -383.417004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.417004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.622747 (E_RNA) where: Base-Base interactions energy: -299.889 where: short stacking energy: -104.889 Base-Backbone interact. energy: 5.029 local terms energy: -95.763187 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 7.206 (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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -614.226123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.226123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.584137 (E_RNA) where: Base-Base interactions energy: -452.513 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.157 local terms energy: -161.914847 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.362 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -602.342486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.342486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653587 (E_RNA) where: Base-Base interactions energy: -449.276 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.029 local terms energy: -153.347758 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -583.117179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.117179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778613 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.003 local terms energy: -164.278172 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -47.761 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: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -536.705271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.373335 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -148.040 Base-Backbone interact. energy: 0.292 local terms energy: -146.195476 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -37.181 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -505.034331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.034331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.216928 (E_RNA) where: Base-Base interactions energy: -374.901 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.585 local terms energy: -139.730841 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -531.280836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.280836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.753394 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -143.480 Base-Backbone interact. energy: 1.170 local terms energy: -139.208390 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -40.643 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -485.429311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.429311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.644784 (E_RNA) where: Base-Base interactions energy: -362.235 where: short stacking energy: -136.262 Base-Backbone interact. energy: -1.231 local terms energy: -126.178446 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -37.917 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -454.292232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.292232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.602242 (E_RNA) where: Base-Base interactions energy: -336.293 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.322 local terms energy: -123.987077 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -37.536 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: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -473.411730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.411730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.001966 (E_RNA) where: Base-Base interactions energy: -347.896 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.315 local terms energy: -134.791230 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -380.029013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.029013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.678581 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -105.416 Base-Backbone interact. energy: 3.296 local terms energy: -107.326413 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 10.650 (S_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: -612.864789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.864789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.151820 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.042 local terms energy: -163.344754 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -51.821 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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -612.174805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.174805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.578271 (E_RNA) where: Base-Base interactions energy: -446.109 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.360 local terms energy: -166.525468 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -583.504402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487802 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.758 local terms energy: -159.648239 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 1.983 (S_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: 26 Temperature: 1.050000 Total energy: -541.005101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.005101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.380050 (E_RNA) where: Base-Base interactions energy: -397.765 where: short stacking energy: -147.160 Base-Backbone interact. energy: -1.306 local terms energy: -142.309090 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -40.481 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -540.479017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.479017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716034 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -147.103 Base-Backbone interact. energy: 2.938 local terms energy: -143.105735 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -478.315368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.315368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.690240 (E_RNA) where: Base-Base interactions energy: -358.471 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.185 local terms energy: -125.034182 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -483.061935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.061935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.908305 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.213 local terms energy: -127.489294 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -478.666709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.014089 (E_RNA) where: Base-Base interactions energy: -358.202 where: short stacking energy: -139.474 Base-Backbone interact. energy: -0.958 local terms energy: -126.854426 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 7.347 (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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -418.256370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.256370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.025206 (E_RNA) where: Base-Base interactions energy: -301.364 where: short stacking energy: -109.122 Base-Backbone interact. energy: -1.412 local terms energy: -121.249968 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -466.792033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.792033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.093195 (E_RNA) where: Base-Base interactions energy: -346.711 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.364 local terms energy: -124.018592 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -605.641764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972438 (E_RNA) where: Base-Base interactions energy: -447.469 where: short stacking energy: -175.759 Base-Backbone interact. energy: -0.007 local terms energy: -158.496438 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.977 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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -600.858786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.978360 (E_RNA) where: Base-Base interactions energy: -443.031 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.043 local terms energy: -158.159085 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.120 (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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -580.328047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.546556 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.157 local terms energy: -149.399733 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 1.219 (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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -548.977766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.281857 (E_RNA) where: Base-Base interactions energy: -411.302 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.719 local terms energy: -137.261262 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -39.366 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: 27 Temperature: 1.100000 Total energy: -530.023947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.023947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.547110 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -150.211 Base-Backbone interact. energy: -1.346 local terms energy: -137.588185 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -479.217701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.217701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.960403 (E_RNA) where: Base-Base interactions energy: -356.622 where: short stacking energy: -134.295 Base-Backbone interact. energy: -0.169 local terms energy: -128.169431 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -485.471328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.471328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.130714 (E_RNA) where: Base-Base interactions energy: -349.131 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.993 local terms energy: -139.006505 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 3.659 (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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -468.888295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.888295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.371044 (E_RNA) where: Base-Base interactions energy: -354.406 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.990 local terms energy: -118.406682 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -421.799670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.799670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.762181 (E_RNA) where: Base-Base interactions energy: -312.393 where: short stacking energy: -105.961 Base-Backbone interact. energy: 2.841 local terms energy: -118.225839 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -461.214142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.214142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407143 (E_RNA) where: Base-Base interactions energy: -351.998 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.670 local terms energy: -114.739179 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -612.491073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.746418 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.000 local terms energy: -167.689490 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -605.955510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.955510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172711 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.005 local terms energy: -161.870870 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -576.559574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898291 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.089 local terms energy: -153.061677 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 2.339 (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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -551.682181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.682181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085686 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -155.912 Base-Backbone interact. energy: 3.621 local terms energy: -133.834198 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -532.805363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.805363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.829595 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -142.328 Base-Backbone interact. energy: 0.307 local terms energy: -143.584443 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -488.157960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.157960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.604252 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -136.876 Base-Backbone interact. energy: -0.317 local terms energy: -127.288093 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -470.068815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.068815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.885066 (E_RNA) where: Base-Base interactions energy: -360.048 where: short stacking energy: -141.328 Base-Backbone interact. energy: 2.119 local terms energy: -117.956155 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 5.816 (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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -487.725814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.725814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.052990 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -140.473 Base-Backbone interact. energy: 3.111 local terms energy: -121.888333 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -36.437 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -499.634700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.634700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.530088 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.255 local terms energy: -126.568127 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -38.747 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: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -420.411669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.411669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.518497 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -114.469 Base-Backbone interact. energy: 1.695 local terms energy: -118.958272 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -615.738640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.738640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.879478 (E_RNA) where: Base-Base interactions energy: -452.336 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.211 local terms energy: -163.791401 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -578.664823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.418445 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.006 local terms energy: -161.300997 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -594.948342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353230 (E_RNA) where: Base-Base interactions energy: -437.390 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.281 local terms energy: -157.681518 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -545.824305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.111920 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -148.901 Base-Backbone interact. energy: 1.688 local terms energy: -144.535838 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -557.884304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.884304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247899 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -154.311 Base-Backbone interact. energy: 4.161 local terms energy: -146.962490 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -496.263911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.263911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.982712 (E_RNA) where: Base-Base interactions energy: -366.530 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.849 local terms energy: -138.603779 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 9.719 (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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -490.055041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.055041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.653518 (E_RNA) where: Base-Base interactions energy: -353.047 where: short stacking energy: -134.381 Base-Backbone interact. energy: 0.498 local terms energy: -145.104925 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -507.280573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.280573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.114935 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.051 local terms energy: -130.451132 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -479.049464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.049464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.706056 (E_RNA) where: Base-Base interactions energy: -357.305 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.678 local terms energy: -125.303963 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -422.690718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.690718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.045190 (E_RNA) where: Base-Base interactions energy: -308.650 where: short stacking energy: -118.213 Base-Backbone interact. energy: 0.260 local terms energy: -117.655279 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -585.025888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.025888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043023 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -171.062 Base-Backbone interact. energy: 0.552 local terms energy: -149.462295 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -607.330060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.602434 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -176.664 Base-Backbone interact. energy: -0.128 local terms energy: -168.389884 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -600.020593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.050775 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.296 local terms energy: -157.919692 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.671 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -527.490443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.490443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.086715 (E_RNA) where: Base-Base interactions energy: -392.084 where: short stacking energy: -147.796 Base-Backbone interact. energy: 0.669 local terms energy: -136.671103 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -564.228770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.489806 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.191 local terms energy: -144.193470 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -41.681 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: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -475.358811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.358811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.875701 (E_RNA) where: Base-Base interactions energy: -356.259 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.544 local terms energy: -129.073001 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 10.517 (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: 30 Temperature: 1.200000 Total energy: -545.949403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763757 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.003 local terms energy: -143.390154 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -469.625025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.625025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316408 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.883 local terms energy: -133.969661 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -463.001647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.001647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.381546 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -133.760 Base-Backbone interact. energy: -0.550 local terms energy: -108.886767 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -406.825724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.825724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.913089 (E_RNA) where: Base-Base interactions energy: -315.870 where: short stacking energy: -118.097 Base-Backbone interact. energy: 1.961 local terms energy: -107.004583 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 14.087 (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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -586.893172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.893172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678093 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.028 local terms energy: -158.405940 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -46.397 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -607.580573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.810229 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.000 local terms energy: -165.120569 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -51.586 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: 31 Temperature: 1.000000 Total energy: -603.192700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.192700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.667625 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -173.689 Base-Backbone interact. energy: -0.576 local terms energy: -161.043786 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.014 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -560.279907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.279907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518971 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -162.597 Base-Backbone interact. energy: 1.396 local terms energy: -135.032864 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -43.417 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -524.759371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.759371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.703686 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -144.006 Base-Backbone interact. energy: 0.654 local terms energy: -148.331130 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.152 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: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -567.929884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.470759 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.002 local terms energy: -144.423721 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -459.678906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.678906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.431890 (E_RNA) where: Base-Base interactions energy: -334.495 where: short stacking energy: -129.839 Base-Backbone interact. energy: -0.663 local terms energy: -139.274647 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 14.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -472.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.527108 (E_RNA) where: Base-Base interactions energy: -356.161 where: short stacking energy: -131.922 Base-Backbone interact. energy: 0.052 local terms energy: -120.871624 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -449.832727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.832727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.877217 (E_RNA) where: Base-Base interactions energy: -347.896 where: short stacking energy: -122.022 Base-Backbone interact. energy: 0.837 local terms energy: -107.818327 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 5.044 (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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -407.075090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.075090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.869327 (E_RNA) where: Base-Base interactions energy: -308.595 where: short stacking energy: -118.223 Base-Backbone interact. energy: 3.310 local terms energy: -108.727587 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -613.830837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.830837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.918895 (E_RNA) where: Base-Base interactions energy: -449.490 where: short stacking energy: -178.196 Base-Backbone interact. energy: -0.002 local terms energy: -164.426537 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -50.053 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -574.671239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.671239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157583 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.001 local terms energy: -151.669766 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -572.684759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.809589 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -157.042 Base-Backbone interact. energy: -1.287 local terms energy: -146.849253 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -597.407342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780862 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.001 local terms energy: -163.107143 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -572.020754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.597106 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.250 local terms energy: -143.999514 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -512.751084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.751084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.857195 (E_RNA) where: Base-Base interactions energy: -383.855 where: short stacking energy: -145.038 Base-Backbone interact. energy: 1.794 local terms energy: -133.795971 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -502.759269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.759269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.675851 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -138.435 Base-Backbone interact. energy: -1.442 local terms energy: -127.129599 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -456.801473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.801473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.216458 (E_RNA) where: Base-Base interactions energy: -335.218 where: short stacking energy: -122.188 Base-Backbone interact. energy: 0.082 local terms energy: -127.080223 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -453.768749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.768749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.551013 (E_RNA) where: Base-Base interactions energy: -337.987 where: short stacking energy: -129.700 Base-Backbone interact. energy: -1.584 local terms energy: -124.082701 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -403.343451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.343451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.626818 (E_RNA) where: Base-Base interactions energy: -294.718 where: short stacking energy: -115.190 Base-Backbone interact. energy: 0.189 local terms energy: -113.097666 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -617.190895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.190895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.608055 (E_RNA) where: Base-Base interactions energy: -452.256 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.002 local terms energy: -165.349590 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -576.748116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147926 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -158.373 Base-Backbone interact. energy: -1.026 local terms energy: -152.075540 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -44.944 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: 33 Temperature: 1.000000 Total energy: -569.725300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.725300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.342289 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.003 local terms energy: -140.032840 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -43.133 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -583.938227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.938227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421960 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.001 local terms energy: -152.627227 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -572.652861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764382 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.248 local terms energy: -143.668061 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -493.006899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.006899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.356857 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.604 local terms energy: -131.349114 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -506.362269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.362269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132984 (E_RNA) where: Base-Base interactions energy: -384.881 where: short stacking energy: -140.295 Base-Backbone interact. energy: 2.743 local terms energy: -124.994932 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -36.844 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -458.812976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.812976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.175574 (E_RNA) where: Base-Base interactions energy: -335.696 where: short stacking energy: -124.590 Base-Backbone interact. energy: -0.850 local terms energy: -127.628830 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -450.570363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.570363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.146352 (E_RNA) where: Base-Base interactions energy: -339.359 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.706 local terms energy: -115.081732 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -405.817202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.817202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.378364 (E_RNA) where: Base-Base interactions energy: -298.647 where: short stacking energy: -114.573 Base-Backbone interact. energy: 0.834 local terms energy: -112.565736 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -611.909611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.909611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.989281 (E_RNA) where: Base-Base interactions energy: -446.491 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.575 local terms energy: -164.922645 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -582.233581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.233581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086888 (E_RNA) where: Base-Base interactions energy: -430.456 where: short stacking energy: -163.413 Base-Backbone interact. energy: 0.760 local terms energy: -153.390873 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -590.565635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.565635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696026 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -168.727 Base-Backbone interact. energy: 0.259 local terms energy: -149.652348 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -46.882 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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -566.799135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982918 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.222 local terms energy: -143.290592 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -573.522994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.522994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917435 (E_RNA) where: Base-Base interactions energy: -417.075 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.280 local terms energy: -156.562458 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -487.398441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.398441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.773119 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.508 local terms energy: -119.532068 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -476.189000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.189000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.010218 (E_RNA) where: Base-Base interactions energy: -352.514 where: short stacking energy: -128.541 Base-Backbone interact. energy: -1.445 local terms energy: -129.050832 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 6.821 (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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -489.959501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.959501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.679604 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -143.932 Base-Backbone interact. energy: 1.529 local terms energy: -115.819615 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -458.345378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.345378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.183941 (E_RNA) where: Base-Base interactions energy: -345.078 where: short stacking energy: -139.609 Base-Backbone interact. energy: -1.820 local terms energy: -123.286348 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -421.875097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.875097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.032761 (E_RNA) where: Base-Base interactions energy: -313.463 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.399 local terms energy: -115.170790 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -26.938 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: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -601.867175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039240 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.007 local terms energy: -159.579760 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -599.674158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831939 (E_RNA) where: Base-Base interactions energy: -444.238 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.002 local terms energy: -155.591552 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -573.079757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516781 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.139 local terms energy: -153.221789 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -598.805932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.805932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924056 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.001 local terms energy: -160.718203 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -566.001338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.001338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228900 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.005 local terms energy: -145.087551 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -495.671346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.671346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.957711 (E_RNA) where: Base-Base interactions energy: -354.848 where: short stacking energy: -130.645 Base-Backbone interact. energy: 0.937 local terms energy: -149.046424 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -474.679415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.679415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.173348 (E_RNA) where: Base-Base interactions energy: -349.073 where: short stacking energy: -134.011 Base-Backbone interact. energy: -1.514 local terms energy: -135.841776 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -460.518522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.518522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.953706 (E_RNA) where: Base-Base interactions energy: -344.884 where: short stacking energy: -124.561 Base-Backbone interact. energy: 0.746 local terms energy: -121.815613 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -488.410915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.410915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.713532 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -140.946 Base-Backbone interact. energy: 2.742 local terms energy: -123.969432 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -396.733879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.733879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.783023 (E_RNA) where: Base-Base interactions energy: -298.446 where: short stacking energy: -109.368 Base-Backbone interact. energy: 0.696 local terms energy: -105.033691 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -27.013 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: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -614.508086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.508086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.882556 (E_RNA) where: Base-Base interactions energy: -455.191 where: short stacking energy: -180.130 Base-Backbone interact. energy: -0.001 local terms energy: -160.031522 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -606.523337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.523337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.915714 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.004 local terms energy: -168.647552 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -597.783654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.783654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807773 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.004 local terms energy: -159.321530 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -558.872930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.872930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.003212 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.007 local terms energy: -140.293140 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -558.743696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.743696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945376 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -163.212 Base-Backbone interact. energy: 0.354 local terms energy: -130.907141 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -494.040255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.040255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005877 (E_RNA) where: Base-Base interactions energy: -359.571 where: short stacking energy: -128.969 Base-Backbone interact. energy: 0.394 local terms energy: -139.828886 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 4.966 (S_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: 36 Temperature: 1.200000 Total energy: -484.967814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.967814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.098356 (E_RNA) where: Base-Base interactions energy: -347.534 where: short stacking energy: -130.561 Base-Backbone interact. energy: -1.051 local terms energy: -145.513977 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -440.860202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.860202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.696192 (E_RNA) where: Base-Base interactions energy: -321.848 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.155 local terms energy: -127.693336 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -498.731461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.731461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.736215 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -145.746 Base-Backbone interact. energy: 0.950 local terms energy: -125.990778 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -36.477 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -389.364082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.364082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.107907 (E_RNA) where: Base-Base interactions energy: -292.742 where: short stacking energy: -101.043 Base-Backbone interact. energy: 1.300 local terms energy: -103.665383 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -607.992826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.187287 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.001 local terms energy: -167.785514 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -607.709654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897530 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.005 local terms energy: -163.512900 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -599.584227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902353 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.417 local terms energy: -157.831828 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.909 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: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -567.205245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774529 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.001 local terms energy: -140.772872 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -556.533804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842229 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -157.323 Base-Backbone interact. energy: 1.213 local terms energy: -136.440552 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -476.709913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.709913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.184797 (E_RNA) where: Base-Base interactions energy: -350.051 where: short stacking energy: -130.128 Base-Backbone interact. energy: -1.385 local terms energy: -133.747932 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 8.475 (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: 37 Temperature: 1.200000 Total energy: -481.308227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.308227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.556753 (E_RNA) where: Base-Base interactions energy: -355.318 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.309 local terms energy: -135.929816 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 10.249 (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: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -496.566632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.566632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101875 (E_RNA) where: Base-Base interactions energy: -373.909 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.264 local terms energy: -122.929146 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -34.925 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -432.448325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.448325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.350069 (E_RNA) where: Base-Base interactions energy: -320.626 where: short stacking energy: -124.342 Base-Backbone interact. energy: 1.044 local terms energy: -125.941841 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 12.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -430.807353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.807353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.112463 (E_RNA) where: Base-Base interactions energy: -320.845 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.340 local terms energy: -113.927500 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -610.774652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.774652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929307 (E_RNA) where: Base-Base interactions energy: -446.734 where: short stacking energy: -177.751 Base-Backbone interact. energy: -0.239 local terms energy: -163.956041 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -607.817664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.817664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.004866 (E_RNA) where: Base-Base interactions energy: -445.318 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.574 local terms energy: -162.112300 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -600.965553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181733 (E_RNA) where: Base-Base interactions energy: -444.267 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.577 local terms energy: -156.338137 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -568.871101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677560 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.002 local terms energy: -146.973075 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -43.424 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -549.863284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.272430 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -150.024 Base-Backbone interact. energy: 3.097 local terms energy: -142.108162 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -42.659 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -471.612457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.612457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.841060 (E_RNA) where: Base-Base interactions energy: -343.067 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.277 local terms energy: -137.497223 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -506.099947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.099947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.359673 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.615 local terms energy: -135.934267 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -478.457386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.457386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.494636 (E_RNA) where: Base-Base interactions energy: -354.301 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.089 local terms energy: -134.104193 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -432.344385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.344385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.309247 (E_RNA) where: Base-Base interactions energy: -328.340 where: short stacking energy: -118.124 Base-Backbone interact. energy: 1.579 local terms energy: -107.548901 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 1.965 (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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -440.163215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.163215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.005004 (E_RNA) where: Base-Base interactions energy: -328.355 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.181 local terms energy: -120.554842 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -615.321378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.321378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.445599 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.166 local terms energy: -172.273604 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -606.166510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.229590 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.002 local terms energy: -161.940559 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -48.768 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -603.094230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.748128 (E_RNA) where: Base-Base interactions energy: -447.309 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.158 local terms energy: -156.398921 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -578.969321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.630160 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -161.911 Base-Backbone interact. energy: 0.348 local terms energy: -154.830013 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -562.116081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.861893 (E_RNA) where: Base-Base interactions energy: -413.817 where: short stacking energy: -156.481 Base-Backbone interact. energy: 2.414 local terms energy: -151.458492 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -45.322 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: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -517.695130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.695130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.418361 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.310 local terms energy: -126.894844 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -483.267104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.616588 (E_RNA) where: Base-Base interactions energy: -359.475 where: short stacking energy: -127.766 Base-Backbone interact. energy: -1.154 local terms energy: -126.987438 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 4.349 (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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -475.575788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.575788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.127075 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.504 local terms energy: -121.033972 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -411.034919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.034919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.691795 (E_RNA) where: Base-Base interactions energy: -312.834 where: short stacking energy: -106.220 Base-Backbone interact. energy: 1.860 local terms energy: -102.717434 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -422.680632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.680632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.090256 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -117.362 Base-Backbone interact. energy: -1.379 local terms energy: -128.977348 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 11.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -611.299706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.299706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.701957 (E_RNA) where: Base-Base interactions energy: -447.219 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.000 local terms energy: -164.482145 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -607.379741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.666734 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.023 local terms energy: -165.165286 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -595.887773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.887773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140265 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.042 local terms energy: -158.237183 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -578.384160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628605 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.076 local terms energy: -149.025277 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -529.331549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.331549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311127 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.917 local terms energy: -138.283543 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -563.279936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.520467 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.726 local terms energy: -137.229980 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -470.455357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.455357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.434853 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -137.713 Base-Backbone interact. energy: 0.971 local terms energy: -136.814229 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 11.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -468.040954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.713413 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -138.041 Base-Backbone interact. energy: -1.374 local terms energy: -126.838210 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 4.672 (S_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: -443.882173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.882173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.270867 (E_RNA) where: Base-Base interactions energy: -339.372 where: short stacking energy: -118.148 Base-Backbone interact. energy: -1.274 local terms energy: -109.489974 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -427.774966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.774966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.536918 (E_RNA) where: Base-Base interactions energy: -318.101 where: short stacking energy: -120.437 Base-Backbone interact. energy: 1.852 local terms energy: -118.287971 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 6.762 (S_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: 41 Temperature: 0.900000 Total energy: -606.187916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.187916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485094 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.575 local terms energy: -164.269649 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -608.838555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.838555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.239372 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.122 local terms energy: -169.100873 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -599.910306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.220231 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.002 local terms energy: -161.461215 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -590.548739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.548739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012450 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.002 local terms energy: -151.403008 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.788 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -527.219305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.156136 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -150.787 Base-Backbone interact. energy: 2.083 local terms energy: -130.687509 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 1.937 (S_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: -552.675358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.675358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148838 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -154.831 Base-Backbone interact. energy: 0.562 local terms energy: -134.171746 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -472.742994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.742994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.909741 (E_RNA) where: Base-Base interactions energy: -359.330 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.763 local terms energy: -122.281820 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -466.394190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.394190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.321219 (E_RNA) where: Base-Base interactions energy: -350.664 where: short stacking energy: -133.349 Base-Backbone interact. energy: -1.073 local terms energy: -119.583853 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 4.927 (S_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: -446.495791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.495791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.150366 (E_RNA) where: Base-Base interactions energy: -333.097 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.467 local terms energy: -119.665159 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -426.487027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.487027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.471529 (E_RNA) where: Base-Base interactions energy: -334.445 where: short stacking energy: -118.189 Base-Backbone interact. energy: 2.500 local terms energy: -100.526477 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -614.771523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.771523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.454788 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.000 local terms energy: -174.241331 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -610.215710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.215710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.390468 (E_RNA) where: Base-Base interactions energy: -454.884 where: short stacking energy: -175.392 Base-Backbone interact. energy: -0.122 local terms energy: -155.384440 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.492 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -599.364426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.842906 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.002 local terms energy: -166.570585 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -588.920661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.119977 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.001 local terms energy: -147.888032 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -46.904 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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -551.169739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.169739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645299 (E_RNA) where: Base-Base interactions energy: -412.934 where: short stacking energy: -147.286 Base-Backbone interact. energy: 0.629 local terms energy: -139.340320 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -40.564 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -523.450776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.450776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.071153 (E_RNA) where: Base-Base interactions energy: -383.508 where: short stacking energy: -139.910 Base-Backbone interact. energy: 0.514 local terms energy: -141.077759 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -38.420 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: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -471.933790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.933790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.357696 (E_RNA) where: Base-Base interactions energy: -346.906 where: short stacking energy: -129.575 Base-Backbone interact. energy: -1.461 local terms energy: -131.990879 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -473.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.653003 (E_RNA) where: Base-Base interactions energy: -353.510 where: short stacking energy: -135.914 Base-Backbone interact. energy: -0.332 local terms energy: -134.811250 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 14.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -415.301581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.301581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.923260 (E_RNA) where: Base-Base interactions energy: -313.085 where: short stacking energy: -118.432 Base-Backbone interact. energy: 0.229 local terms energy: -110.067110 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -420.412613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.412613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.790857 (E_RNA) where: Base-Base interactions energy: -318.149 where: short stacking energy: -124.022 Base-Backbone interact. energy: 2.154 local terms energy: -123.861697 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 19.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -613.081727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.081727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.219261 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.000 local terms energy: -168.560014 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -612.692322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.692322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.186340 (E_RNA) where: Base-Base interactions energy: -452.921 where: short stacking energy: -181.035 Base-Backbone interact. energy: -0.000 local terms energy: -160.265309 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.405 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -595.037728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.037728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097684 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.004 local terms energy: -155.703525 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -585.711347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.711347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088133 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.280 local terms energy: -148.082249 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.868 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -543.945301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.945301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.698555 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.166 local terms energy: -143.235452 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -41.184 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: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -517.640078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.640078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.059688 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -143.173 Base-Backbone interact. energy: -0.652 local terms energy: -128.651819 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -483.889128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.889128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.258527 (E_RNA) where: Base-Base interactions energy: -355.935 where: short stacking energy: -139.522 Base-Backbone interact. energy: -1.057 local terms energy: -135.266709 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -412.898359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.898359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.131427 (E_RNA) where: Base-Base interactions energy: -310.733 where: short stacking energy: -109.803 Base-Backbone interact. energy: 4.182 local terms energy: -113.580847 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -473.656536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.656536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.734211 (E_RNA) where: Base-Base interactions energy: -352.524 where: short stacking energy: -139.102 Base-Backbone interact. energy: 0.161 local terms energy: -129.371412 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -398.476414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.476414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.096489 (E_RNA) where: Base-Base interactions energy: -304.618 where: short stacking energy: -126.491 Base-Backbone interact. energy: -0.726 local terms energy: -110.753081 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 17.620 (S_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: 44 Temperature: 0.900000 Total energy: -610.612155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.612155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.706015 (E_RNA) where: Base-Base interactions energy: -444.461 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.002 local terms energy: -166.243757 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.130 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -613.585144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.585144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.871815 (E_RNA) where: Base-Base interactions energy: -444.383 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.003 local terms energy: -169.485740 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -587.032816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229182 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.001 local terms energy: -142.372402 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -45.867 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -593.104835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437010 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.026 local terms energy: -156.437626 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -520.587845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.191727 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.617 local terms energy: -137.670783 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -543.849874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408365 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -156.167 Base-Backbone interact. energy: 0.578 local terms energy: -124.457590 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -488.736869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.736869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.897568 (E_RNA) where: Base-Base interactions energy: -369.482 where: short stacking energy: -139.851 Base-Backbone interact. energy: 2.300 local terms energy: -125.714742 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 4.161 (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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -412.114123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.114123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.437484 (E_RNA) where: Base-Base interactions energy: -306.790 where: short stacking energy: -113.053 Base-Backbone interact. energy: -0.599 local terms energy: -111.048047 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -458.111758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.111758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.768098 (E_RNA) where: Base-Base interactions energy: -355.072 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.282 local terms energy: -113.463650 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -400.294003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.294003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.285009 (E_RNA) where: Base-Base interactions energy: -295.529 where: short stacking energy: -115.316 Base-Backbone interact. energy: -0.390 local terms energy: -115.366109 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 10.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -619.357334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.357334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.438085 (E_RNA) where: Base-Base interactions energy: -448.720 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.255 local terms energy: -170.463678 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -608.595748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.595748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.883866 (E_RNA) where: Base-Base interactions energy: -445.894 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.009 local terms energy: -162.981283 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -52.099 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -595.279059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.566951 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.042 local terms energy: -162.393075 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -593.931547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415764 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.000 local terms energy: -163.470225 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -522.231369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.231369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772863 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -147.974 Base-Backbone interact. energy: 1.207 local terms energy: -128.369246 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -34.301 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -549.429053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.025151 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.131 local terms energy: -135.950109 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -474.124582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.124582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.609234 (E_RNA) where: Base-Base interactions energy: -348.298 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.993 local terms energy: -136.318809 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -36.082 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: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -416.264387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.264387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.041273 (E_RNA) where: Base-Base interactions energy: -312.622 where: short stacking energy: -111.204 Base-Backbone interact. energy: 2.012 local terms energy: -109.431985 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -451.147761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.147761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.213758 (E_RNA) where: Base-Base interactions energy: -332.978 where: short stacking energy: -128.692 Base-Backbone interact. energy: -0.368 local terms energy: -125.868064 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 8.066 (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: 45 Temperature: 1.350000 Total energy: -401.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.171157 (E_RNA) where: Base-Base interactions energy: -301.019 where: short stacking energy: -110.791 Base-Backbone interact. energy: -0.830 local terms energy: -108.321879 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -607.154547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.154547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.236606 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.018 local terms energy: -159.868999 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -610.639869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761870 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.001 local terms energy: -167.239031 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.958 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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -596.964129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.964129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.242607 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.211 local terms energy: -160.640619 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -581.738606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.738606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211073 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.004 local terms energy: -152.870038 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -530.747354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.253985 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -148.384 Base-Backbone interact. energy: 0.857 local terms energy: -122.641373 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -527.279515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.279515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018070 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -151.295 Base-Backbone interact. energy: 0.263 local terms energy: -132.139134 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 1.739 (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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -488.733017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.733017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.199180 (E_RNA) where: Base-Base interactions energy: -351.059 where: short stacking energy: -131.060 Base-Backbone interact. energy: -1.298 local terms energy: -142.842820 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -423.369390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.369390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.998170 (E_RNA) where: Base-Base interactions energy: -326.141 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.352 local terms energy: -102.505099 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -466.622447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.622447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.246273 (E_RNA) where: Base-Base interactions energy: -346.113 where: short stacking energy: -127.635 Base-Backbone interact. energy: -0.358 local terms energy: -128.774671 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 8.624 (S_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: 46 Temperature: 1.350000 Total energy: -440.476480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.476480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.740306 (E_RNA) where: Base-Base interactions energy: -329.512 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.422 local terms energy: -115.019242 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -606.062341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.062341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241282 (E_RNA) where: Base-Base interactions energy: -446.797 where: short stacking energy: -173.888 Base-Backbone interact. energy: 1.329 local terms energy: -161.082184 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -601.034116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173715 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.123 local terms energy: -156.462047 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -596.308970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.308970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.369173 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.017 local terms energy: -158.359918 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -577.793147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.793147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.293628 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.003 local terms energy: -160.491909 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -528.651674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.651674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.313298 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.560 local terms energy: -139.050007 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 1.662 (S_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: 47 Temperature: 1.150000 Total energy: -532.831748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.831748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.926643 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.249 local terms energy: -135.007363 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -484.499443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.499443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.234032 (E_RNA) where: Base-Base interactions energy: -366.384 where: short stacking energy: -144.015 Base-Backbone interact. energy: 0.426 local terms energy: -125.275847 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 6.735 (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: 47 Temperature: 1.250000 Total energy: -464.906346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.906346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.358475 (E_RNA) where: Base-Base interactions energy: -338.480 where: short stacking energy: -127.053 Base-Backbone interact. energy: -0.628 local terms energy: -137.250795 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -421.913282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.913282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.506032 (E_RNA) where: Base-Base interactions energy: -306.203 where: short stacking energy: -106.476 Base-Backbone interact. energy: 1.140 local terms energy: -120.443145 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -25.462 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -433.719057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.719057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.668489 (E_RNA) where: Base-Base interactions energy: -323.444 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.714 local terms energy: -116.510297 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -613.886006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.886006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979660 (E_RNA) where: Base-Base interactions energy: -453.541 where: short stacking energy: -176.652 Base-Backbone interact. energy: -0.002 local terms energy: -160.436952 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.769 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -601.350443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.350443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738285 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.011 local terms energy: -162.228299 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -584.433662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224083 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.166 local terms energy: -146.316818 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -592.474332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.474332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667788 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -160.179722 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -528.706960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.706960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813511 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -149.578 Base-Backbone interact. energy: 3.767 local terms energy: -139.666823 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -540.929026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.354271 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -150.118 Base-Backbone interact. energy: 0.056 local terms energy: -143.354150 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -484.272361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.272361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.746172 (E_RNA) where: Base-Base interactions energy: -367.052 where: short stacking energy: -143.781 Base-Backbone interact. energy: -1.057 local terms energy: -123.637644 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 7.474 (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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -491.714640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.714640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.341070 (E_RNA) where: Base-Base interactions energy: -365.921 where: short stacking energy: -144.856 Base-Backbone interact. energy: 0.609 local terms energy: -131.029234 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -434.428657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.428657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.879359 (E_RNA) where: Base-Base interactions energy: -332.529 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.728 local terms energy: -103.622747 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -438.284033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.284033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.714178 (E_RNA) where: Base-Base interactions energy: -337.514 where: short stacking energy: -128.439 Base-Backbone interact. energy: 0.349 local terms energy: -107.549146 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -618.652409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.652409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.784044 (E_RNA) where: Base-Base interactions energy: -458.168 where: short stacking energy: -178.170 Base-Backbone interact. energy: -0.004 local terms energy: -160.611520 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -600.808173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044485 (E_RNA) where: Base-Base interactions energy: -452.495 where: short stacking energy: -176.070 Base-Backbone interact. energy: -0.004 local terms energy: -148.545389 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -598.363707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.363707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532288 (E_RNA) where: Base-Base interactions energy: -438.356 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.362 local terms energy: -159.814425 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -593.981314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.981314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357772 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.000 local terms energy: -161.890132 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -51.796 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -537.248151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.248151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.005329 (E_RNA) where: Base-Base interactions energy: -394.428 where: short stacking energy: -149.255 Base-Backbone interact. energy: 1.456 local terms energy: -145.032835 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -35.915 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -542.475699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.475699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.521471 (E_RNA) where: Base-Base interactions energy: -396.973 where: short stacking energy: -153.064 Base-Backbone interact. energy: 1.979 local terms energy: -148.527110 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -481.251298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.251298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.552263 (E_RNA) where: Base-Base interactions energy: -357.516 where: short stacking energy: -133.667 Base-Backbone interact. energy: -1.218 local terms energy: -130.350057 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -482.740066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.740066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.825415 (E_RNA) where: Base-Base interactions energy: -363.895 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.553 local terms energy: -121.377444 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 3.085 (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: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -425.326595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.326595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.352921 (E_RNA) where: Base-Base interactions energy: -326.881 where: short stacking energy: -106.464 Base-Backbone interact. energy: 1.719 local terms energy: -105.987891 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -434.646108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.646108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.541865 (E_RNA) where: Base-Base interactions energy: -314.099 where: short stacking energy: -120.201 Base-Backbone interact. energy: 1.233 local terms energy: -125.675262 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -620.295488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.295488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.360872 (E_RNA) where: Base-Base interactions energy: -449.537 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.042 local terms energy: -170.782754 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -50.409 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -591.410391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.410391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.860985 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.043 local terms energy: -161.548225 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -603.248798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.248798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399072 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.000 local terms energy: -166.107538 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.335 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: 50 Temperature: 1.050000 Total energy: -596.439407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.613667 (E_RNA) where: Base-Base interactions energy: -437.532 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.005 local terms energy: -159.075994 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -555.596263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.596263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226604 (E_RNA) where: Base-Base interactions energy: -414.229 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.005 local terms energy: -141.991747 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -40.338 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -514.130216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.130216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.313553 (E_RNA) where: Base-Base interactions energy: -379.749 where: short stacking energy: -146.900 Base-Backbone interact. energy: 0.797 local terms energy: -141.361251 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -485.267159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.267159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.352338 (E_RNA) where: Base-Base interactions energy: -355.721 where: short stacking energy: -131.425 Base-Backbone interact. energy: 0.581 local terms energy: -134.212240 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 4.085 (S_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: 50 Temperature: 1.250000 Total energy: -471.162357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.162357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.544837 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -133.984 Base-Backbone interact. energy: -0.878 local terms energy: -136.233502 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -36.948 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -442.934819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.934819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.070142 (E_RNA) where: Base-Base interactions energy: -328.343 where: short stacking energy: -119.480 Base-Backbone interact. energy: -0.615 local terms energy: -118.111490 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -35.407 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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -394.849593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.849593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.725224 (E_RNA) where: Base-Base interactions energy: -297.847 where: short stacking energy: -102.505 Base-Backbone interact. energy: 0.463 local terms energy: -103.834207 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -609.339722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.339722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.529315 (E_RNA) where: Base-Base interactions energy: -448.469 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.001 local terms energy: -161.059296 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -52.685 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -607.946342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.194059 (E_RNA) where: Base-Base interactions energy: -441.601 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.123 local terms energy: -166.469619 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -592.411037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932886 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.143 local terms energy: -160.294236 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -46.026 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -588.562010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316018 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -159.814387 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -555.105746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.105746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.437121 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -152.997 Base-Backbone interact. energy: 0.598 local terms energy: -143.889027 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -524.361971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.361971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433280 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.041 local terms energy: -139.434678 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -480.355597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.355597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.420854 (E_RNA) where: Base-Base interactions energy: -350.887 where: short stacking energy: -128.583 Base-Backbone interact. energy: 0.362 local terms energy: -136.895819 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 7.065 (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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -461.797345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.797345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.396544 (E_RNA) where: Base-Base interactions energy: -343.789 where: short stacking energy: -129.992 Base-Backbone interact. energy: 0.186 local terms energy: -123.793528 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -441.360750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.360750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.609634 (E_RNA) where: Base-Base interactions energy: -335.256 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.291 local terms energy: -112.062193 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -392.266533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.266533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.614945 (E_RNA) where: Base-Base interactions energy: -292.080 where: short stacking energy: -104.898 Base-Backbone interact. energy: -0.630 local terms energy: -110.237158 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -618.476112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.476112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.714918 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.000 local terms energy: -171.068410 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -614.275909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.275909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.411665 (E_RNA) where: Base-Base interactions energy: -444.375 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.413 local terms energy: -169.623318 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -48.035 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -596.406888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.855933 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -161.693 Base-Backbone interact. energy: 1.671 local terms energy: -169.023921 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -590.580078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.156194 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.000 local terms energy: -160.392424 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -539.417927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.417927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.719617 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.011 local terms energy: -137.392105 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -536.017100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.017100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453766 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.748 local terms energy: -150.545228 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 1.437 (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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -484.228209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.228209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.682309 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -143.076 Base-Backbone interact. energy: 1.194 local terms energy: -126.164989 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -467.233376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.233376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.656546 (E_RNA) where: Base-Base interactions energy: -347.940 where: short stacking energy: -131.586 Base-Backbone interact. energy: 2.979 local terms energy: -125.695632 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -410.942512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.942512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.585117 (E_RNA) where: Base-Base interactions energy: -309.264 where: short stacking energy: -111.379 Base-Backbone interact. energy: 0.017 local terms energy: -112.269593 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -433.696677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.696677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.790621 (E_RNA) where: Base-Base interactions energy: -329.961 where: short stacking energy: -129.777 Base-Backbone interact. energy: -0.189 local terms energy: -112.640216 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -619.009747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.009747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.079562 (E_RNA) where: Base-Base interactions energy: -450.501 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.001 local terms energy: -168.577883 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -608.244135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.244135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.010495 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.239 local terms energy: -161.147906 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -596.869760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.869760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225818 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.241 local terms energy: -164.724921 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -585.577260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.053434 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.125 local terms energy: -153.782518 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -554.099893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.099893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616121 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -151.729 Base-Backbone interact. energy: 0.892 local terms energy: -146.604467 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -44.908 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: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -501.932100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.932100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.337030 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.635 local terms energy: -130.811327 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -36.232 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -523.993054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.993054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.781738 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -146.303 Base-Backbone interact. energy: -1.210 local terms energy: -129.186392 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -36.846 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: 53 Temperature: 1.250000 Total energy: -449.157030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.157030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.232679 (E_RNA) where: Base-Base interactions energy: -333.711 where: short stacking energy: -119.364 Base-Backbone interact. energy: 2.885 local terms energy: -123.801101 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -468.543760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.543760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.868889 (E_RNA) where: Base-Base interactions energy: -352.905 where: short stacking energy: -127.299 Base-Backbone interact. energy: 1.132 local terms energy: -120.095429 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -450.386900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.386900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.953563 (E_RNA) where: Base-Base interactions energy: -348.168 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.292 local terms energy: -107.493409 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -618.593557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.593557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.787922 (E_RNA) where: Base-Base interactions energy: -460.988 where: short stacking energy: -180.635 Base-Backbone interact. energy: -0.000 local terms energy: -157.799774 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.682 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: 54 Temperature: 0.950000 Total energy: -618.536688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.536688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.699699 (E_RNA) where: Base-Base interactions energy: -452.446 where: short stacking energy: -178.299 Base-Backbone interact. energy: -0.001 local terms energy: -166.252740 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.781 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: 54 Temperature: 1.000000 Total energy: -606.662111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.662111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767114 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.002 local terms energy: -166.645152 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -581.608073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961759 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.708 local terms energy: -152.081966 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -561.059270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.059270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675115 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.818 local terms energy: -147.545276 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -497.700748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.700748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913657 (E_RNA) where: Base-Base interactions energy: -371.875 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.616 local terms energy: -131.422324 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 6.213 (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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -538.197050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.197050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599922 (E_RNA) where: Base-Base interactions energy: -401.747 where: short stacking energy: -147.417 Base-Backbone interact. energy: 2.222 local terms energy: -139.075553 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -424.700214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.700214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.756290 (E_RNA) where: Base-Base interactions energy: -307.664 where: short stacking energy: -107.453 Base-Backbone interact. energy: -1.809 local terms energy: -119.283212 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 4.056 (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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -497.959296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.959296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.362778 (E_RNA) where: Base-Base interactions energy: -367.551 where: short stacking energy: -141.081 Base-Backbone interact. energy: -1.249 local terms energy: -132.562771 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -463.818127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.818127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.852755 (E_RNA) where: Base-Base interactions energy: -346.961 where: short stacking energy: -133.824 Base-Backbone interact. energy: 2.855 local terms energy: -128.746422 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 9.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -611.519879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.886395 (E_RNA) where: Base-Base interactions energy: -445.932 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.724 local terms energy: -165.230131 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -605.850886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.850886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126516 (E_RNA) where: Base-Base interactions energy: -450.549 where: short stacking energy: -179.823 Base-Backbone interact. energy: -0.001 local terms energy: -158.472370 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -608.388868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.388868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.691411 (E_RNA) where: Base-Base interactions energy: -442.827 where: short stacking energy: -173.472 Base-Backbone interact. energy: 0.962 local terms energy: -166.825912 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -51.958 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -577.091023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.134234 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -169.769 Base-Backbone interact. energy: 0.017 local terms energy: -151.242587 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -563.233410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.233410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406145 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -151.509 Base-Backbone interact. energy: 1.290 local terms energy: -147.225256 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -545.469756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.832735 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -149.111 Base-Backbone interact. energy: 1.914 local terms energy: -139.815511 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -498.028487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.028487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.477302 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.675 local terms energy: -126.658223 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -508.326996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.326996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220088 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -149.222 Base-Backbone interact. energy: 4.476 local terms energy: -130.922666 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -431.837743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.837743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.780162 (E_RNA) where: Base-Base interactions energy: -316.899 where: short stacking energy: -123.062 Base-Backbone interact. energy: 2.362 local terms energy: -123.243027 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 5.942 (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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -459.897925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.897925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.837933 (E_RNA) where: Base-Base interactions energy: -338.589 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.433 local terms energy: -125.478023 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -612.414668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.414668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.646907 (E_RNA) where: Base-Base interactions energy: -451.725 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.011 local terms energy: -160.910952 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.772 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -610.346095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.346095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.419342 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.000 local terms energy: -170.759212 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -47.940 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -603.901623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.901623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330860 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.122 local terms energy: -167.093125 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.681 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: 56 Temperature: 1.050000 Total energy: -581.735589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.880776 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.003 local terms energy: -146.149052 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -556.795753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.795753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.125125 (E_RNA) where: Base-Base interactions energy: -409.101 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.175 local terms energy: -147.849209 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -536.059245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.059245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444107 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -149.988 Base-Backbone interact. energy: 1.014 local terms energy: -136.494028 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -512.395561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.395561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.606706 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.024 local terms energy: -135.078358 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -480.716483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.716483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.025610 (E_RNA) where: Base-Base interactions energy: -353.891 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.710 local terms energy: -129.424663 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -496.617178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.617178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.161774 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.202 local terms energy: -127.547104 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -35.127 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -454.294118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.294118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.234763 (E_RNA) where: Base-Base interactions energy: -339.904 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.278 local terms energy: -123.052748 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -610.783257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.783257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078926 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.000 local terms energy: -163.364041 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.769 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -610.535744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.535744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681077 (E_RNA) where: Base-Base interactions energy: -451.013 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.001 local terms energy: -159.667696 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -594.516013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709659 (E_RNA) where: Base-Base interactions energy: -434.797 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.002 local terms energy: -159.909744 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -565.978894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.978894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550108 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.303 local terms energy: -143.016969 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -578.137871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590957 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.026 local terms energy: -163.129976 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -527.166392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.166392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942856 (E_RNA) where: Base-Base interactions energy: -388.273 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.244 local terms energy: -139.425289 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -525.423202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.423202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.654783 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -147.497 Base-Backbone interact. energy: 0.506 local terms energy: -133.796222 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -506.978019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801824 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -147.453 Base-Backbone interact. energy: 0.873 local terms energy: -125.449923 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -505.245406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.245406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880491 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.514 local terms energy: -127.570595 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -430.833407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.833407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.446390 (E_RNA) where: Base-Base interactions energy: -329.947 where: short stacking energy: -120.879 Base-Backbone interact. energy: -1.007 local terms energy: -107.491897 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 7.613 (S_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: 58 Temperature: 0.900000 Total energy: -609.981459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.981459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.223735 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.215 local terms energy: -170.932681 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -52.323 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -603.393702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.393702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861328 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.001 local terms energy: -166.840199 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -598.350609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.907444 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.002 local terms energy: -167.209194 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -567.158929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.556188 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.860 local terms energy: -148.140722 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -43.978 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -589.594754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.703922 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.005 local terms energy: -153.830750 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -514.313341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.313341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.179064 (E_RNA) where: Base-Base interactions energy: -388.006 where: short stacking energy: -142.649 Base-Backbone interact. energy: 0.136 local terms energy: -127.309224 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -37.374 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -531.113716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.113716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.521448 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -144.799 Base-Backbone interact. energy: 0.427 local terms energy: -137.644057 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -516.082703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.082703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.043901 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.926 local terms energy: -130.622214 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 2.961 (S_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: 58 Temperature: 1.300000 Total energy: -486.223381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.223381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.614316 (E_RNA) where: Base-Base interactions energy: -360.842 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.729 local terms energy: -129.044027 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -432.682961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.682961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.625491 (E_RNA) where: Base-Base interactions energy: -320.133 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.353 local terms energy: -120.139754 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 7.943 (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: 59 Temperature: 0.900000 Total energy: -613.855289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.855289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.872695 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -172.567 Base-Backbone interact. energy: 0.201 local terms energy: -164.799562 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -602.942542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176536 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -167.080066 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -604.330255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460644 (E_RNA) where: Base-Base interactions energy: -444.729 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.239 local terms energy: -159.493144 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.652 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -583.253573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708992 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.003 local terms energy: -157.427614 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -558.787838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.112438 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -156.109 Base-Backbone interact. energy: 1.046 local terms energy: -146.458838 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -541.218862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.158673 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -158.945 Base-Backbone interact. energy: 2.399 local terms energy: -137.457654 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -514.926061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.926061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.192406 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.830 local terms energy: -143.532199 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -487.814881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.347173 (E_RNA) where: Base-Base interactions energy: -355.069 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.241 local terms energy: -136.037805 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -516.106187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.106187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.811045 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -151.048 Base-Backbone interact. energy: 4.653 local terms energy: -116.205096 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -38.344 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: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -422.649731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.649731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.323786 (E_RNA) where: Base-Base interactions energy: -320.043 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.186 local terms energy: -105.094621 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -617.762683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.762683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.920714 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.002 local terms energy: -170.522887 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -51.769 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -608.551197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.551197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.751460 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.000 local terms energy: -165.846365 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -607.843677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.843677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947079 (E_RNA) where: Base-Base interactions energy: -448.946 where: short stacking energy: -179.888 Base-Backbone interact. energy: -0.001 local terms energy: -160.334975 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -596.763155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.987332 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.001 local terms energy: -159.161103 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -541.872394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740232 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -147.291 Base-Backbone interact. energy: 0.421 local terms energy: -144.790351 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -543.438264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.438264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082664 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.051 local terms energy: -138.084296 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -502.972402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.972402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.293389 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.361 local terms energy: -136.028531 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 5.321 (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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -501.521621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.709456 (E_RNA) where: Base-Base interactions energy: -379.699 where: short stacking energy: -143.021 Base-Backbone interact. energy: 3.363 local terms energy: -126.373279 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -512.274972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.274972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.101395 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -141.238 Base-Backbone interact. energy: 1.154 local terms energy: -137.651494 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -433.666209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.666209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.658904 (E_RNA) where: Base-Base interactions energy: -315.145 where: short stacking energy: -127.058 Base-Backbone interact. energy: -0.940 local terms energy: -123.574040 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -618.163143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.163143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.189052 (E_RNA) where: Base-Base interactions energy: -450.976 where: short stacking energy: -175.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.211684 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -603.265699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399090 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.004 local terms energy: -160.338659 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -604.542481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.542481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150107 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -174.706 Base-Backbone interact. energy: -0.005 local terms energy: -164.597815 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.608 (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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -589.758549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219323 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.005 local terms energy: -164.923596 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -545.053280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.053280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648301 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -146.380 Base-Backbone interact. energy: 0.858 local terms energy: -145.016342 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -40.027 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: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -544.748341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.748341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171466 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -154.801 Base-Backbone interact. energy: 0.219 local terms energy: -132.176014 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -515.161765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.161765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.653080 (E_RNA) where: Base-Base interactions energy: -387.039 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.790 local terms energy: -132.824479 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 5.491 (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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -529.841123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.841123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.663016 (E_RNA) where: Base-Base interactions energy: -394.090 where: short stacking energy: -150.629 Base-Backbone interact. energy: 1.881 local terms energy: -138.453631 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -479.402453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.402453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.461649 (E_RNA) where: Base-Base interactions energy: -351.200 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.648 local terms energy: -132.613385 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -421.003927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.003927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.857420 (E_RNA) where: Base-Base interactions energy: -311.132 where: short stacking energy: -109.943 Base-Backbone interact. energy: -0.223 local terms energy: -116.502433 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -617.523183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.523183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.726752 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.001 local terms energy: -168.002812 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -51.396 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -605.374749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596854 (E_RNA) where: Base-Base interactions energy: -443.882 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.000 local terms energy: -161.714668 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -600.228461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462022 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.000 local terms energy: -161.996060 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -583.400020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.400020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.680368 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.002 local terms energy: -156.225658 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.591 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -553.518965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.518965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933502 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -154.621 Base-Backbone interact. energy: 4.680 local terms energy: -143.649945 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -550.828038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.828038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324421 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.035 local terms energy: -134.469023 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -532.174254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.609383 (E_RNA) where: Base-Base interactions energy: -397.086 where: short stacking energy: -148.760 Base-Backbone interact. energy: -1.266 local terms energy: -134.257787 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -40.286 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: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -506.204975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.204975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.408850 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.447 local terms energy: -125.997234 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -42.445 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -445.921495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.921495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.449203 (E_RNA) where: Base-Base interactions energy: -318.609 where: short stacking energy: -124.276 Base-Backbone interact. energy: 0.327 local terms energy: -131.801705 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -484.765530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.765530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.789396 (E_RNA) where: Base-Base interactions energy: -352.090 where: short stacking energy: -138.538 Base-Backbone interact. energy: 0.732 local terms energy: -136.431795 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -617.677404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.677404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.981708 (E_RNA) where: Base-Base interactions energy: -447.465 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.241 local terms energy: -170.275276 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -601.530992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.530992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859875 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.004 local terms energy: -167.208490 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -601.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284909 (E_RNA) where: Base-Base interactions energy: -446.480 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.001 local terms energy: -154.804178 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -50.333 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -589.404671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.404671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611665 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.043 local terms energy: -148.270555 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -540.176491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.176491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.704280 (E_RNA) where: Base-Base interactions energy: -396.400 where: short stacking energy: -145.672 Base-Backbone interact. energy: 0.570 local terms energy: -144.874351 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -39.789 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -559.283912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.283912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.774229 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -151.792 Base-Backbone interact. energy: 2.647 local terms energy: -132.352236 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -532.559548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.559548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.177511 (E_RNA) where: Base-Base interactions energy: -396.341 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.989 local terms energy: -135.847077 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -37.632 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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -503.245442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.245442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.953610 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.915 local terms energy: -128.596137 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -444.202636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.202636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.231116 (E_RNA) where: Base-Base interactions energy: -321.831 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.185 local terms energy: -125.472175 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -479.908493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.908493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.591172 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.720 local terms energy: -118.460200 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -614.640917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.640917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.094107 (E_RNA) where: Base-Base interactions energy: -452.345 where: short stacking energy: -176.378 Base-Backbone interact. energy: -0.281 local terms energy: -162.468839 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.511 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -609.248469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.248469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.580032 (E_RNA) where: Base-Base interactions energy: -447.473 where: short stacking energy: -169.808 Base-Backbone interact. energy: 0.831 local terms energy: -162.937807 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -605.317333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.317333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.470128 (E_RNA) where: Base-Base interactions energy: -445.785 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.000 local terms energy: -159.684628 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.043 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -596.563208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.563208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001177 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.001 local terms energy: -163.252356 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -563.487563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.487563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189797 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -153.260 Base-Backbone interact. energy: 0.172 local terms energy: -147.927491 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -42.277 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -535.832564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.832564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.315383 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -151.035 Base-Backbone interact. energy: 0.095 local terms energy: -135.402803 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -542.358957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.358957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.919605 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.074 local terms energy: -134.732948 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -492.100152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.100152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.131924 (E_RNA) where: Base-Base interactions energy: -358.243 where: short stacking energy: -139.471 Base-Backbone interact. energy: -1.715 local terms energy: -140.291545 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -503.178853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.178853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.500634 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -135.918 Base-Backbone interact. energy: 0.536 local terms energy: -138.068678 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -39.141 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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -436.612932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.612932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.683403 (E_RNA) where: Base-Base interactions energy: -329.219 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.210 local terms energy: -113.140978 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -615.473951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.473951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.572962 (E_RNA) where: Base-Base interactions energy: -453.903 where: short stacking energy: -175.973 Base-Backbone interact. energy: -0.002 local terms energy: -161.668368 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -608.054179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213719 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.249 local terms energy: -163.138522 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.433523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533656 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.224 local terms energy: -165.724554 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -48.412 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: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -596.121046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.121046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502846 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.041 local terms energy: -160.634449 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -564.503679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797378 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -159.115 Base-Backbone interact. energy: -1.404 local terms energy: -143.922752 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -537.883309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.883309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.226180 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.955 local terms energy: -135.256284 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -39.433 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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -548.857175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.553054 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.135 local terms energy: -137.952450 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -482.421701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.421701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386666 (E_RNA) where: Base-Base interactions energy: -358.647 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.512 local terms energy: -131.374356 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -501.583091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.583091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928450 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -137.222 Base-Backbone interact. energy: -0.032 local terms energy: -127.095975 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -435.834874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.834874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.347903 (E_RNA) where: Base-Base interactions energy: -326.711 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.173 local terms energy: -114.463757 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -610.869809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.869809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.132679 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.002 local terms energy: -163.828585 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -608.114280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.229725 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -174.842 Base-Backbone interact. energy: -0.003 local terms energy: -166.807251 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -602.886157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.886157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003687 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.532053 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -581.330671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597718 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.001 local terms energy: -151.325116 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -546.035480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.035480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.874766 (E_RNA) where: Base-Base interactions energy: -403.578 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.917 local terms energy: -142.379276 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -554.645386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.645386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.844437 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.595 local terms energy: -140.352957 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -487.302898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.302898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.636721 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.745 local terms energy: -127.828918 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -509.787512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.787512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843659 (E_RNA) where: Base-Base interactions energy: -377.665 where: short stacking energy: -138.601 Base-Backbone interact. energy: 1.288 local terms energy: -133.465788 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -40.009 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: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -448.197357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.197357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.688179 (E_RNA) where: Base-Base interactions energy: -324.979 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.335 local terms energy: -127.947402 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -474.685218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.685218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.560287 (E_RNA) where: Base-Base interactions energy: -356.889 where: short stacking energy: -138.985 Base-Backbone interact. energy: 0.848 local terms energy: -121.518502 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -36.481 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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -603.739249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.432193 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.001 local terms energy: -170.628279 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.693 (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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -616.916951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.916951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.109249 (E_RNA) where: Base-Base interactions energy: -445.436 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.003 local terms energy: -171.670233 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.030 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: 67 Temperature: 1.000000 Total energy: -597.482866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.915830 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.589 local terms energy: -159.386228 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -590.195700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125465 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.001 local terms energy: -156.271498 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -540.721558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.721558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144457 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -147.220 Base-Backbone interact. energy: 0.952 local terms energy: -130.126888 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -34.140 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -546.554590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.978257 (E_RNA) where: Base-Base interactions energy: -404.284 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.114 local terms energy: -142.579818 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -494.340426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.340426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546934 (E_RNA) where: Base-Base interactions energy: -379.197 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.745 local terms energy: -120.604762 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 6.207 (S_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: 67 Temperature: 1.250000 Total energy: -461.210261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.210261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258983 (E_RNA) where: Base-Base interactions energy: -348.366 where: short stacking energy: -138.145 Base-Backbone interact. energy: 0.987 local terms energy: -121.077051 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -509.887666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.887666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803790 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -148.423 Base-Backbone interact. energy: 1.404 local terms energy: -124.096409 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 2.916 (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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -485.745276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.745276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.851782 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.068 local terms energy: -128.949879 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -36.319 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -612.407218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.407218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670810 (E_RNA) where: Base-Base interactions energy: -454.527 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.000 local terms energy: -158.143306 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -48.721 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: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -607.786703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.592510 (E_RNA) where: Base-Base interactions energy: -445.058 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.007 local terms energy: -163.527640 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.852 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: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -597.349543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576100 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.003 local terms energy: -157.932126 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -603.661728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.661728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844517 (E_RNA) where: Base-Base interactions energy: -445.725 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.238 local terms energy: -157.881600 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -551.885907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.885907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.123837 (E_RNA) where: Base-Base interactions energy: -399.907 where: short stacking energy: -152.237 Base-Backbone interact. energy: 0.044 local terms energy: -152.260550 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -43.539 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -531.977223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.977223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.440066 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.171 local terms energy: -134.309160 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -502.227399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.227399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.319260 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.720 local terms energy: -134.998407 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.092 (S_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: 68 Temperature: 1.250000 Total energy: -449.540830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.645388 (E_RNA) where: Base-Base interactions energy: -339.453 where: short stacking energy: -129.152 Base-Backbone interact. energy: 1.194 local terms energy: -118.924212 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -486.046454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.046454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512989 (E_RNA) where: Base-Base interactions energy: -364.555 where: short stacking energy: -134.350 Base-Backbone interact. energy: -0.010 local terms energy: -123.947414 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -504.533789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.277553 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -150.134 Base-Backbone interact. energy: 2.522 local terms energy: -125.786966 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -618.040650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.040650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.098622 (E_RNA) where: Base-Base interactions energy: -453.899 where: short stacking energy: -177.691 Base-Backbone interact. energy: -0.041 local terms energy: -164.158869 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -614.918720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.918720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.088425 (E_RNA) where: Base-Base interactions energy: -455.187 where: short stacking energy: -177.096 Base-Backbone interact. energy: -0.047 local terms energy: -160.532619 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -600.189613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.498928 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.002 local terms energy: -159.169226 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -53.513 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -601.700813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941792 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.001 local terms energy: -161.590146 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -554.007233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163412 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.060 local terms energy: -147.945130 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -509.984881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.984881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469874 (E_RNA) where: Base-Base interactions energy: -373.692 where: short stacking energy: -139.504 Base-Backbone interact. energy: 0.973 local terms energy: -144.750781 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -524.319300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.319300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.717099 (E_RNA) where: Base-Base interactions energy: -389.469 where: short stacking energy: -146.993 Base-Backbone interact. energy: 0.064 local terms energy: -135.312230 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -508.597829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.597829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.706582 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -138.976 Base-Backbone interact. energy: 0.828 local terms energy: -128.263408 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -458.828702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.828702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.390027 (E_RNA) where: Base-Base interactions energy: -343.394 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.088 local terms energy: -122.956764 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -501.913258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.913258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.538322 (E_RNA) where: Base-Base interactions energy: -369.028 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.590 local terms energy: -132.920342 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -37.616 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: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -611.006611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.006611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.333934 (E_RNA) where: Base-Base interactions energy: -449.444 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.001 local terms energy: -161.930370 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.327 (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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -605.749169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037746 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.002 local terms energy: -171.647640 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.218 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: 70 Temperature: 1.000000 Total energy: -602.037415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.037415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410985 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.844 local terms energy: -162.005069 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -591.029093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.780893 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.002 local terms energy: -153.713317 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -553.067427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413744 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.071 local terms energy: -136.687613 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -499.112179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.112179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.220880 (E_RNA) where: Base-Base interactions energy: -372.028 where: short stacking energy: -137.667 Base-Backbone interact. energy: -1.692 local terms energy: -133.500331 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -521.403048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.403048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.723464 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -141.007 Base-Backbone interact. energy: 0.895 local terms energy: -129.499459 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -516.328994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.328994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.079775 (E_RNA) where: Base-Base interactions energy: -382.810 where: short stacking energy: -148.934 Base-Backbone interact. energy: 0.638 local terms energy: -134.907567 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -501.152332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.152332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.658275 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.966 local terms energy: -129.537567 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -455.117273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.117273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.392498 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -133.947 Base-Backbone interact. energy: 1.660 local terms energy: -124.477460 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -610.610778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.610778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.950961 (E_RNA) where: Base-Base interactions energy: -448.725 where: short stacking energy: -175.103 Base-Backbone interact. energy: -0.000 local terms energy: -163.091137 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -610.715026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.715026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771629 (E_RNA) where: Base-Base interactions energy: -449.165 where: short stacking energy: -175.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.605940 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -598.036949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.392614 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.000 local terms energy: -160.770313 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.475 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -565.638740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899159 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -160.210 Base-Backbone interact. energy: 0.071 local terms energy: -147.649683 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -590.319030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.505796 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.028 local terms energy: -157.435788 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -516.967245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.967245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.532267 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -142.617 Base-Backbone interact. energy: 0.977 local terms energy: -128.737244 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -490.265793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.265793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155354 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -141.907 Base-Backbone interact. energy: -1.042 local terms energy: -138.413634 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 12.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -510.382506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.629503 (E_RNA) where: Base-Base interactions energy: -372.552 where: short stacking energy: -136.683 Base-Backbone interact. energy: 0.659 local terms energy: -139.736376 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -508.742808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.742808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.020586 (E_RNA) where: Base-Base interactions energy: -376.301 where: short stacking energy: -143.379 Base-Backbone interact. energy: -0.117 local terms energy: -135.601905 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -473.367412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.367412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.368608 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -138.037 Base-Backbone interact. energy: 0.447 local terms energy: -115.528224 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -607.622330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.622330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.814238 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.003 local terms energy: -163.041298 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -604.029510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.312855 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.001 local terms energy: -166.767009 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -613.719567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.719567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.947583 (E_RNA) where: Base-Base interactions energy: -447.380 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.000 local terms energy: -166.567593 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -565.303702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078334 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.957 local terms energy: -148.893496 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -579.955770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.420927 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.001 local terms energy: -155.128357 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -46.287 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: 72 Temperature: 1.150000 Total energy: -525.920365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.920365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.981139 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.397 local terms energy: -141.988529 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 3.061 (S_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: 72 Temperature: 1.200000 Total energy: -490.669760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.669760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.428760 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -143.374 Base-Backbone interact. energy: 0.478 local terms energy: -135.124631 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 12.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -538.062543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.062543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.433590 (E_RNA) where: Base-Base interactions energy: -412.210 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.452 local terms energy: -125.772073 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -486.294421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.294421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.608431 (E_RNA) where: Base-Base interactions energy: -374.126 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.256 local terms energy: -114.226461 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -492.447402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.447402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.899668 (E_RNA) where: Base-Base interactions energy: -368.310 where: short stacking energy: -134.669 Base-Backbone interact. energy: 1.164 local terms energy: -125.753391 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -38.412 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -618.772718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.772718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.884124 (E_RNA) where: Base-Base interactions energy: -451.125 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.003 local terms energy: -167.756836 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -609.336228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.336228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.972183 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.041 local terms energy: -169.387645 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -604.492563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.861116 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.083 local terms energy: -170.764738 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -598.894157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638461 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.637528 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -565.821196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.821196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409345 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -161.209 Base-Backbone interact. energy: 0.284 local terms energy: -139.508349 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -43.255 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -502.061877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.061877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.518174 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -146.684 Base-Backbone interact. energy: -1.360 local terms energy: -143.404779 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -522.991328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.991328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950510 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.527 local terms energy: -124.650819 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -35.097 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -522.109622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.109622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.083299 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -149.612 Base-Backbone interact. energy: 3.082 local terms energy: -133.850436 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -505.973697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.973697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.352340 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -140.691 Base-Backbone interact. energy: 0.418 local terms energy: -126.065272 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -39.615 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: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -498.210165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.210165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.837110 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -141.308 Base-Backbone interact. energy: 0.422 local terms energy: -117.658804 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -613.546928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.546928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.637222 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.000 local terms energy: -165.655286 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -49.626 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -612.510887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.510887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.764639 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.004 local terms energy: -167.282964 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -606.582490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.582490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.972941 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.012 local terms energy: -159.843082 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -578.932816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087426 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.838 local terms energy: -150.659537 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -565.114526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.114526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446853 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -155.448 Base-Backbone interact. energy: -1.081 local terms energy: -144.792908 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -504.407102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.407102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.523420 (E_RNA) where: Base-Base interactions energy: -377.668 where: short stacking energy: -150.842 Base-Backbone interact. energy: -1.907 local terms energy: -135.898222 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -529.852362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359585 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -147.229 Base-Backbone interact. energy: 2.432 local terms energy: -137.083071 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -38.646 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -514.301809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.301809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.330743 (E_RNA) where: Base-Base interactions energy: -384.228 where: short stacking energy: -147.459 Base-Backbone interact. energy: 0.275 local terms energy: -131.377609 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -524.268658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.268658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973178 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.613 local terms energy: -133.982466 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -41.508 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -494.669645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.669645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.297376 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -129.363 Base-Backbone interact. energy: -0.183 local terms energy: -123.545797 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -35.723 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -621.742707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.742707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.802239 (E_RNA) where: Base-Base interactions energy: -456.760 where: short stacking energy: -179.775 Base-Backbone interact. energy: -0.002 local terms energy: -165.041154 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -597.347360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.347360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850616 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.629 local terms energy: -158.421674 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -613.335049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.335049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.365162 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.001 local terms energy: -170.988515 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -568.415088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825247 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.224 local terms energy: -150.769738 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -43.082 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -583.416760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715895 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.030 local terms energy: -151.194434 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -521.135927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.135927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.490282 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.857 local terms energy: -125.374825 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.482 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -502.451383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.451383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.844310 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -143.322 Base-Backbone interact. energy: -2.058 local terms energy: -138.953200 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -512.896020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.896020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658634 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -150.561 Base-Backbone interact. energy: 0.630 local terms energy: -113.250401 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -510.799127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.799127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.561541 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.214 local terms energy: -124.966903 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -508.590749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.590749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.446897 (E_RNA) where: Base-Base interactions energy: -372.398 where: short stacking energy: -137.699 Base-Backbone interact. energy: 2.041 local terms energy: -139.089486 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -607.767442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.767442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118397 (E_RNA) where: Base-Base interactions energy: -449.316 where: short stacking energy: -178.691 Base-Backbone interact. energy: -0.043 local terms energy: -159.561953 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -607.513901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.513901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642121 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.347234 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -599.455606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.732409 (E_RNA) where: Base-Base interactions energy: -444.132 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.000 local terms energy: -155.600300 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -51.354 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -569.738998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.738998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.947006 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.124 local terms energy: -144.730215 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -583.001921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.001921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.284102 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.418 local terms energy: -149.323712 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -532.773501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.751330 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -146.972 Base-Backbone interact. energy: 1.683 local terms energy: -138.294436 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -40.804 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: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -546.204949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494020 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -149.403 Base-Backbone interact. energy: -1.026 local terms energy: -149.672035 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 1.289 (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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -491.890194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.890194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.709271 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -140.585 Base-Backbone interact. energy: -1.518 local terms energy: -135.525508 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -494.685670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.685670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.997241 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -138.823 Base-Backbone interact. energy: 0.942 local terms energy: -134.989507 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -499.202269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.202269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.003750 (E_RNA) where: Base-Base interactions energy: -377.542 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.854 local terms energy: -121.607546 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -38.482 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: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -607.854779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.893518 (E_RNA) where: Base-Base interactions energy: -446.317 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.001 local terms energy: -161.943163 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -609.109913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.109913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.179883 (E_RNA) where: Base-Base interactions energy: -453.747 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.003 local terms energy: -155.429544 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.060 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.548942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.548942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984076 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.173 local terms energy: -160.916714 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -47.355 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -601.708100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.708100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945940 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.000 local terms energy: -166.612418 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.223 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -569.015363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.517374 (E_RNA) where: Base-Base interactions energy: -428.676 where: short stacking energy: -159.112 Base-Backbone interact. energy: 1.335 local terms energy: -142.175574 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -547.527169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.527169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054097 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -149.908 Base-Backbone interact. energy: 1.075 local terms energy: -148.701662 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -42.305 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -525.661212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.661212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.333075 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -148.126 Base-Backbone interact. energy: 1.618 local terms energy: -129.393137 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -39.645 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -497.200585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.200585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959005 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.762 local terms energy: -124.551425 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -503.267269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.267269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.679476 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -142.815 Base-Backbone interact. energy: 2.880 local terms energy: -120.626192 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -41.106 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -507.327502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.250956 (E_RNA) where: Base-Base interactions energy: -368.396 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.634 local terms energy: -139.220794 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -619.510887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.510887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.760250 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.163 local terms energy: -176.629014 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -50.334 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: 78 Temperature: 0.950000 Total energy: -609.373413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.571085 (E_RNA) where: Base-Base interactions energy: -444.605 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.000 local terms energy: -165.350323 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -599.489899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.489899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.749421 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.000 local terms energy: -162.047064 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -587.176724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.176724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619539 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.001 local terms energy: -149.339517 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -45.862 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -543.424369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.293829 (E_RNA) where: Base-Base interactions energy: -395.116 where: short stacking energy: -155.073 Base-Backbone interact. energy: 0.663 local terms energy: -150.219413 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -553.830651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.246794 (E_RNA) where: Base-Base interactions energy: -410.355 where: short stacking energy: -149.100 Base-Backbone interact. energy: 0.618 local terms energy: -144.509282 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -515.816626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.816626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.563044 (E_RNA) where: Base-Base interactions energy: -378.498 where: short stacking energy: -143.645 Base-Backbone interact. energy: 0.726 local terms energy: -138.790956 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -37.114 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -477.968316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.968316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.527405 (E_RNA) where: Base-Base interactions energy: -355.945 where: short stacking energy: -133.008 Base-Backbone interact. energy: 0.390 local terms energy: -127.972563 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -487.974262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.974262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.683851 (E_RNA) where: Base-Base interactions energy: -369.068 where: short stacking energy: -142.229 Base-Backbone interact. energy: -0.168 local terms energy: -126.447363 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -468.598911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.598911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.420233 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -127.238 Base-Backbone interact. energy: 0.205 local terms energy: -115.580405 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -613.668919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.668919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.705386 (E_RNA) where: Base-Base interactions energy: -453.251 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.001 local terms energy: -160.453435 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -614.320844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.320844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.778784 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.041 local terms energy: -166.365002 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -598.978872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132686 (E_RNA) where: Base-Base interactions energy: -442.650 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.238 local terms energy: -157.493611 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -582.990303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281588 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.001 local terms energy: -149.931237 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -543.777813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.777813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.919383 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -150.506 Base-Backbone interact. energy: -1.634 local terms energy: -140.045569 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -529.348216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.348216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.829088 (E_RNA) where: Base-Base interactions energy: -399.003 where: short stacking energy: -152.182 Base-Backbone interact. energy: 3.155 local terms energy: -133.981198 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -37.930 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: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -539.011721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.011721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296972 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.215 local terms energy: -134.071838 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -42.275 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -517.595749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.595749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103719 (E_RNA) where: Base-Base interactions energy: -382.033 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.375 local terms energy: -135.786759 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -484.978032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.582818 (E_RNA) where: Base-Base interactions energy: -368.077 where: short stacking energy: -146.754 Base-Backbone interact. energy: -1.033 local terms energy: -118.472833 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 2.605 (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: 79 Temperature: 1.350000 Total energy: -471.296735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.296735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.789571 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -135.750 Base-Backbone interact. energy: 2.733 local terms energy: -109.591909 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -35.978 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -608.697128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.697128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783518 (E_RNA) where: Base-Base interactions energy: -442.308 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.575 local terms energy: -165.899985 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.091 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -605.766265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010676 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.239 local terms energy: -159.041391 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -606.387706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.387706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463462 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.002 local terms energy: -164.263524 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -576.526260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.042759 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.339 local terms energy: -148.847704 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -536.228689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519872 (E_RNA) where: Base-Base interactions energy: -394.512 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.498 local terms energy: -141.509611 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -539.813597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.813597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.156901 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -152.291 Base-Backbone interact. energy: -1.856 local terms energy: -136.753930 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -541.434460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.434460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.812630 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.007 local terms energy: -139.194800 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -42.324 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -520.903328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.903328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.729539 (E_RNA) where: Base-Base interactions energy: -388.563 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.278 local terms energy: -132.888068 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -496.910619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.910619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.051680 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.374 local terms energy: -119.097509 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -480.945089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.945089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.145542 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -135.863 Base-Backbone interact. energy: -1.490 local terms energy: -130.760830 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -609.073103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.073103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170839 (E_RNA) where: Base-Base interactions energy: -445.446 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.001 local terms energy: -163.723872 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -611.293959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.293959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.383187 (E_RNA) where: Base-Base interactions energy: -450.224 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.574 local terms energy: -160.584513 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -603.780672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.780672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062765 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.003 local terms energy: -164.421319 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -591.892345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.892345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258986 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.001 local terms energy: -152.288923 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -542.644193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.644193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.450273 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.098 local terms energy: -140.293344 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -39.980 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -540.995895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.995895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.464814 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.011 local terms energy: -144.515252 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -42.570 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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -537.796467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.796467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.289749 (E_RNA) where: Base-Base interactions energy: -409.182 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.017 local terms energy: -129.090767 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -520.776403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.776403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.166285 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.150 local terms energy: -129.667575 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -40.367 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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -499.302671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.302671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.638770 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -148.110 Base-Backbone interact. energy: 0.619 local terms energy: -130.383194 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -484.113194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.159628 (E_RNA) where: Base-Base interactions energy: -353.759 where: short stacking energy: -134.431 Base-Backbone interact. energy: -0.815 local terms energy: -132.585118 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -607.295500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.295500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.539221 (E_RNA) where: Base-Base interactions energy: -449.516 where: short stacking energy: -176.551 Base-Backbone interact. energy: -0.001 local terms energy: -158.590440 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -606.101981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.101981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307700 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -171.772 Base-Backbone interact. energy: 0.790 local terms energy: -163.213087 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -598.117910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248439 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.005 local terms energy: -164.001859 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -52.799 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -595.873767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.091436 (E_RNA) where: Base-Base interactions energy: -446.201 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.003 local terms energy: -149.887969 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -552.204126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381419 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.383 local terms energy: -139.504683 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -538.624202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.624202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.112994 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -153.124 Base-Backbone interact. energy: -1.478 local terms energy: -147.111744 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -546.052724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.052724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011438 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -152.092 Base-Backbone interact. energy: 3.088 local terms energy: -143.256965 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -43.310 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: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -519.683853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.683853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334719 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.071 local terms energy: -121.168940 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -39.410 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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -509.853019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.771451 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -148.227 Base-Backbone interact. energy: 6.473 local terms energy: -131.549130 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -463.662702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.662702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.297209 (E_RNA) where: Base-Base interactions energy: -346.394 where: short stacking energy: -126.325 Base-Backbone interact. energy: -1.099 local terms energy: -121.804324 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -608.145991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.347173 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.001 local terms energy: -165.519602 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -603.078347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.277002 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.004 local terms energy: -162.974174 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -600.538826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.925566 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.293 local terms energy: -166.261845 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.212 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -594.644681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.212231 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.011 local terms energy: -161.213167 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -553.783857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.783857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.382983 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.032 local terms energy: -145.045065 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -540.629851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.629851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910915 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -152.598 Base-Backbone interact. energy: 1.324 local terms energy: -134.074031 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -536.606603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.606603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.930019 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.193 local terms energy: -133.998635 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -39.302 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -517.979461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.979461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.748877 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.133 local terms energy: -133.307587 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -500.751361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.488879 (E_RNA) where: Base-Base interactions energy: -364.588 where: short stacking energy: -131.809 Base-Backbone interact. energy: 0.480 local terms energy: -142.321521 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -465.308573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.308573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.701686 (E_RNA) where: Base-Base interactions energy: -344.564 where: short stacking energy: -130.628 Base-Backbone interact. energy: -2.020 local terms energy: -127.117629 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -613.139130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.139130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.376641 (E_RNA) where: Base-Base interactions energy: -449.005 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.041 local terms energy: -164.330279 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -48.674 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -601.396489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.396489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625185 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.005 local terms energy: -166.290732 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.229 (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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -594.123363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.123363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410787 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.001 local terms energy: -152.585812 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -595.142764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519777 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -165.159351 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -48.821 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: 84 Temperature: 1.100000 Total energy: -548.916694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.916694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298770 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -158.458 Base-Backbone interact. energy: 0.854 local terms energy: -135.488165 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.844 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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -565.589110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.589110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785475 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.065 local terms energy: -143.714459 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -553.869457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.869457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166756 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.140 local terms energy: -151.960393 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -516.128434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.128434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.515983 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -152.156 Base-Backbone interact. energy: 0.548 local terms energy: -110.007581 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -523.802900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.914663 (E_RNA) where: Base-Base interactions energy: -396.778 where: short stacking energy: -150.187 Base-Backbone interact. energy: 1.628 local terms energy: -132.999762 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -452.717679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.717679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.785643 (E_RNA) where: Base-Base interactions energy: -335.802 where: short stacking energy: -133.496 Base-Backbone interact. energy: -1.114 local terms energy: -123.592389 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -618.456638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.456638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.655291 (E_RNA) where: Base-Base interactions energy: -451.604 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.592 local terms energy: -166.458585 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -606.712169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.712169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.076040 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.279 local terms energy: -168.866818 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -598.877987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.025781 (E_RNA) where: Base-Base interactions energy: -447.311 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.011 local terms energy: -151.703967 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -595.149674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.149674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254631 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.000 local terms energy: -163.216246 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -542.309917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121020 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -150.817 Base-Backbone interact. energy: 1.095 local terms energy: -149.532543 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -40.828 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -571.560725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.676608 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -159.744 Base-Backbone interact. energy: 1.521 local terms energy: -152.437943 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -533.213614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.404429 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.123 local terms energy: -135.918967 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.537 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: 85 Temperature: 1.250000 Total energy: -510.705907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.705907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.715382 (E_RNA) where: Base-Base interactions energy: -375.819 where: short stacking energy: -141.067 Base-Backbone interact. energy: 1.023 local terms energy: -140.205542 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -516.421744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.421744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.153126 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -148.613 Base-Backbone interact. energy: 0.284 local terms energy: -126.001962 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -36.341 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -464.425549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.425549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426478 (E_RNA) where: Base-Base interactions energy: -348.224 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.473 local terms energy: -124.729565 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -33.425 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -600.519136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.519136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.846366 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.041 local terms energy: -163.218489 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.139 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -609.675238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.675238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.917249 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.005 local terms energy: -165.310739 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -50.134 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: 86 Temperature: 1.000000 Total energy: -600.354569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.354569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666836 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.000 local terms energy: -166.538778 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -588.874010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.101443 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.290 local terms energy: -154.883310 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -567.950934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.950934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.321749 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.570 local terms energy: -147.921771 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -530.061960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.061960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.989811 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -155.415 Base-Backbone interact. energy: -1.864 local terms energy: -129.885514 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -40.141 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -540.718252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.718252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.179051 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -156.463 Base-Backbone interact. energy: -1.042 local terms energy: -138.248290 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -525.662569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.662569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.244571 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -142.002 Base-Backbone interact. energy: 1.605 local terms energy: -125.860332 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -500.761611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.761611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.655714 (E_RNA) where: Base-Base interactions energy: -378.828 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.206 local terms energy: -125.621658 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 3.894 (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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -460.353327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.353327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.824951 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -127.245 Base-Backbone interact. energy: -1.098 local terms energy: -123.519692 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 4.472 (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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -596.629142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959514 (E_RNA) where: Base-Base interactions energy: -451.136 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.003 local terms energy: -146.084490 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -608.588613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.017530 (E_RNA) where: Base-Base interactions energy: -448.169 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.004 local terms energy: -160.844835 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -600.618142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.618142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217762 (E_RNA) where: Base-Base interactions energy: -439.919 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.252 local terms energy: -161.046542 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.287 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -592.382846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.382846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508947 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.101 local terms energy: -157.806111 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -46.817 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -597.521706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.521706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.634271 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.174 local terms energy: -158.063367 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -549.838860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.864644 (E_RNA) where: Base-Base interactions energy: -406.611 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.392 local terms energy: -143.862079 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -537.493713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.493713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698297 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -157.618 Base-Backbone interact. energy: -1.796 local terms energy: -121.845798 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -531.471296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.497502 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -146.391 Base-Backbone interact. energy: 5.832 local terms energy: -145.715051 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -524.431150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.431150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.113023 (E_RNA) where: Base-Base interactions energy: -386.664 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.080 local terms energy: -138.368847 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -41.086 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -459.023136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.106451 (E_RNA) where: Base-Base interactions energy: -346.644 where: short stacking energy: -126.634 Base-Backbone interact. energy: 0.548 local terms energy: -118.011196 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 5.083 (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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -611.117417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.117417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.331512 (E_RNA) where: Base-Base interactions energy: -448.445 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.041 local terms energy: -162.845407 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.199 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -598.162020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432507 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.011 local terms energy: -158.595238 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -595.306112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.306112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.478316 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.050 local terms energy: -160.281179 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.159 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: 88 Temperature: 1.050000 Total energy: -595.385836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.385836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574052 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -163.329914 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.492 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -596.963963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328586 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.000 local terms energy: -167.316296 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -543.290699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.160832 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -157.486 Base-Backbone interact. energy: 2.621 local terms energy: -136.306842 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -41.355 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -530.544817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.544817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992873 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -146.620 Base-Backbone interact. energy: 0.460 local terms energy: -138.721438 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -520.787798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.972583 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.242 local terms energy: -134.846008 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.851 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -467.748745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.748745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.885058 (E_RNA) where: Base-Base interactions energy: -352.303 where: short stacking energy: -125.459 Base-Backbone interact. energy: -1.352 local terms energy: -120.229756 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -35.271 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -488.921388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.921388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.452428 (E_RNA) where: Base-Base interactions energy: -362.276 where: short stacking energy: -132.482 Base-Backbone interact. energy: 1.821 local terms energy: -128.997435 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -610.483545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.483545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.664094 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.747 local terms energy: -163.977590 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.337 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -604.241862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405525 (E_RNA) where: Base-Base interactions energy: -448.442 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.001 local terms energy: -155.962641 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -597.985619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525253 (E_RNA) where: Base-Base interactions energy: -438.487 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.002 local terms energy: -160.035780 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -597.624361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086162 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -173.594 Base-Backbone interact. energy: 0.040 local terms energy: -157.789312 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -587.820955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.317028 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -165.085 Base-Backbone interact. energy: 0.302 local terms energy: -159.851776 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -51.621 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -543.101867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.101867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995843 (E_RNA) where: Base-Base interactions energy: -400.531 where: short stacking energy: -150.709 Base-Backbone interact. energy: 0.002 local terms energy: -143.921167 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.894 (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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -530.320715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.771542 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.334 local terms energy: -143.717844 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -458.077014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.077014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.542062 (E_RNA) where: Base-Base interactions energy: -343.914 where: short stacking energy: -134.546 Base-Backbone interact. energy: 0.999 local terms energy: -121.627176 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -526.577086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.577086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.209848 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -143.946 Base-Backbone interact. energy: 4.553 local terms energy: -140.024374 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -42.817 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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -504.729255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.729255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.389178 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -142.388 Base-Backbone interact. energy: 1.861 local terms energy: -121.864127 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -38.187 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: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -610.030904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.030904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.464049 (E_RNA) where: Base-Base interactions energy: -444.455 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.001 local terms energy: -166.008321 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -49.344 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -601.827872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.827872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180160 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.367 local terms energy: -158.428831 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -608.395261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.395261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.547771 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.000 local terms energy: -165.702008 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -600.367621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.439098 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.239 local terms energy: -159.369278 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -582.044156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.345604 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -167.815 Base-Backbone interact. energy: 0.499 local terms energy: -150.342610 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.337 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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -554.850103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.850103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.262909 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -148.258 Base-Backbone interact. energy: 0.039 local terms energy: -147.884469 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -43.222 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: 90 Temperature: 1.200000 Total energy: -533.666244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.089790 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -148.339 Base-Backbone interact. energy: 1.140 local terms energy: -128.171232 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -450.329114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.329114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.323091 (E_RNA) where: Base-Base interactions energy: -339.414 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.733 local terms energy: -115.175673 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 4.994 (S_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: 90 Temperature: 1.300000 Total energy: -514.916071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.916071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313529 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -145.033 Base-Backbone interact. energy: 2.272 local terms energy: -138.952159 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -39.895 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: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -503.681518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.681518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.581450 (E_RNA) where: Base-Base interactions energy: -385.073 where: short stacking energy: -146.945 Base-Backbone interact. energy: 3.147 local terms energy: -123.655186 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -613.516715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.516715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.531963 (E_RNA) where: Base-Base interactions energy: -443.894 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.001 local terms energy: -169.637046 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -609.364351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.364351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.532060 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.001 local terms energy: -169.573964 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -598.189858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.438106 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.359 local terms energy: -156.758146 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -580.161795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389782 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.000 local terms energy: -157.148241 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -582.666634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096945 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.010 local terms energy: -152.944292 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -533.254644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.254644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.866911 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -147.662 Base-Backbone interact. energy: 2.065 local terms energy: -134.592242 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -538.264703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.264703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988760 (E_RNA) where: Base-Base interactions energy: -408.704 where: short stacking energy: -154.222 Base-Backbone interact. energy: 1.664 local terms energy: -131.948370 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -40.814 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -516.376765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.376765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.924164 (E_RNA) where: Base-Base interactions energy: -382.741 where: short stacking energy: -142.605 Base-Backbone interact. energy: 1.038 local terms energy: -135.221225 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -457.352717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.352717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.412671 (E_RNA) where: Base-Base interactions energy: -341.634 where: short stacking energy: -134.965 Base-Backbone interact. energy: 0.716 local terms energy: -123.494630 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -502.169033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.911255 (E_RNA) where: Base-Base interactions energy: -368.016 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.539 local terms energy: -134.355598 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.958 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -610.595501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.698723 (E_RNA) where: Base-Base interactions energy: -448.283 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.041 local terms energy: -166.106201 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -596.451300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.552541 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.011 local terms energy: -164.362903 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -598.733869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836841 (E_RNA) where: Base-Base interactions energy: -441.432 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.001 local terms energy: -158.213587 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -596.801230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.801230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189882 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.002 local terms energy: -158.626509 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -48.050 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -544.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.301031 (E_RNA) where: Base-Base interactions energy: -410.589 where: short stacking energy: -155.645 Base-Backbone interact. energy: 0.415 local terms energy: -135.126280 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -595.037269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.037269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.314983 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.000 local terms energy: -157.106635 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -51.089 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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -527.875921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.875921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902237 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -158.402 Base-Backbone interact. energy: 1.365 local terms energy: -129.090443 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -537.004824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.004824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.975349 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.233 local terms energy: -144.516719 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -516.885132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.885132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.767309 (E_RNA) where: Base-Base interactions energy: -373.556 where: short stacking energy: -141.985 Base-Backbone interact. energy: 1.957 local terms energy: -146.729624 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -454.075910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.075910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.190031 (E_RNA) where: Base-Base interactions energy: -341.649 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.254 local terms energy: -115.286660 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 3.114 (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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -611.036947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.036947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396000 (E_RNA) where: Base-Base interactions energy: -443.366 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.159 local terms energy: -169.618576 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -603.520659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611361 (E_RNA) where: Base-Base interactions energy: -445.790 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.042 local terms energy: -157.858458 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -596.891374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.994494 (E_RNA) where: Base-Base interactions energy: -445.361 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.002 local terms energy: -151.632277 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -593.143301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467271 (E_RNA) where: Base-Base interactions energy: -440.772 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.000 local terms energy: -152.694784 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -560.106540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.473630 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -157.526 Base-Backbone interact. energy: 1.624 local terms energy: -134.856140 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -577.844844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.844844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347376 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.528 local terms energy: -159.613444 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -511.580714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.580714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.675351 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.730 local terms energy: -141.918257 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -538.544833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.431285 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.967 local terms energy: -131.088772 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -517.810340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.810340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.716341 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -136.752 Base-Backbone interact. energy: -0.672 local terms energy: -131.513024 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -465.090007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.090007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.090337 (E_RNA) where: Base-Base interactions energy: -362.241 where: short stacking energy: -135.243 Base-Backbone interact. energy: 0.199 local terms energy: -109.048299 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 6.000 (S_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: 94 Temperature: 0.900000 Total energy: -609.852157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.852157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268235 (E_RNA) where: Base-Base interactions energy: -447.235 where: short stacking energy: -173.726 Base-Backbone interact. energy: -0.002 local terms energy: -164.091372 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -604.979382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.979382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.336030 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.279 local terms energy: -163.423292 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -592.720539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876988 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.005 local terms energy: -154.018575 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -44.949 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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -584.983202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.983202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277638 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.003 local terms energy: -153.496064 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -586.390865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665994 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.007 local terms energy: -155.427302 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -49.727 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -542.047990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.047990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.945840 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.798 local terms energy: -142.068806 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -524.054097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.448526 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -143.345 Base-Backbone interact. energy: 0.639 local terms energy: -132.913110 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -520.651984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.420993 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -143.661 Base-Backbone interact. energy: 2.400 local terms energy: -138.113560 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -497.931640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.931640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.290773 (E_RNA) where: Base-Base interactions energy: -371.729 where: short stacking energy: -147.174 Base-Backbone interact. energy: 2.493 local terms energy: -133.652658 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -451.617410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.617410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.704619 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.879 local terms energy: -120.361072 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 9.087 (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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -615.582640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.582640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.739376 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.001 local terms energy: -171.710983 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.188 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: 95 Temperature: 0.950000 Total energy: -607.616400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.616400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.942346 (E_RNA) where: Base-Base interactions energy: -444.868 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.001 local terms energy: -163.072828 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -604.919357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.919357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.135995 (E_RNA) where: Base-Base interactions energy: -447.547 where: short stacking energy: -179.422 Base-Backbone interact. energy: -0.041 local terms energy: -158.946835 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -590.967741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.967741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103383 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.002 local terms energy: -161.844754 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -47.218 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -584.975358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.276717 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.002 local terms energy: -147.776678 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -47.845 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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -543.968896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.968896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.333749 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.759 local terms energy: -138.370418 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -42.051 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -530.805343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.027059 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -154.550 Base-Backbone interact. energy: 1.899 local terms energy: -129.675586 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -505.710267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.710267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.383793 (E_RNA) where: Base-Base interactions energy: -377.966 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.666 local terms energy: -131.140619 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -513.002927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.939568 (E_RNA) where: Base-Base interactions energy: -380.897 where: short stacking energy: -140.695 Base-Backbone interact. energy: 0.290 local terms energy: -135.332057 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 2.937 (S_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: 95 Temperature: 1.350000 Total energy: -456.479330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.479330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.098748 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.884 local terms energy: -114.155032 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -36.030 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -615.244187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.244187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.606063 (E_RNA) where: Base-Base interactions energy: -447.430 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.068 local terms energy: -168.108167 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -608.870837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.054314 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.001 local terms energy: -162.330580 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -596.832561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.832561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078043 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.011 local terms energy: -169.467293 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -588.852568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092633 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.005 local terms energy: -153.567594 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -556.492735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282189 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.801 local terms energy: -141.603330 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -40.522 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -578.100043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801806 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.001 local terms energy: -153.091961 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -538.752333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.752333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297704 (E_RNA) where: Base-Base interactions energy: -396.925 where: short stacking energy: -155.287 Base-Backbone interact. energy: -1.180 local terms energy: -141.192229 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -523.351048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.351048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.158799 (E_RNA) where: Base-Base interactions energy: -381.640 where: short stacking energy: -146.101 Base-Backbone interact. energy: 4.248 local terms energy: -147.606110 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -516.206073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.206073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.662654 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -147.493 Base-Backbone interact. energy: -0.407 local terms energy: -126.330870 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -442.313644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.313644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.117080 (E_RNA) where: Base-Base interactions energy: -332.824 where: short stacking energy: -128.108 Base-Backbone interact. energy: -1.117 local terms energy: -114.175490 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 5.803 (S_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: 97 Temperature: 0.900000 Total energy: -615.280300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.280300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.401462 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.122 local terms energy: -170.018066 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -604.148101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611613 (E_RNA) where: Base-Base interactions energy: -446.105 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.214 local terms energy: -159.250420 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -593.205830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795246 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.001 local terms energy: -151.277986 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -560.831022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.831022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648319 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.664 local terms energy: -146.487286 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -584.779749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.993939 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.004 local terms energy: -155.925089 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -580.294108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.294108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074052 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.001 local terms energy: -152.268473 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -536.362283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.816884 (E_RNA) where: Base-Base interactions energy: -400.478 where: short stacking energy: -146.527 Base-Backbone interact. energy: 2.698 local terms energy: -139.036052 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -40.445 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -534.351591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.178779 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -152.130 Base-Backbone interact. energy: 3.238 local terms energy: -135.893173 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -42.082 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -527.373571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.373571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.677613 (E_RNA) where: Base-Base interactions energy: -393.834 where: short stacking energy: -151.217 Base-Backbone interact. energy: 3.911 local terms energy: -142.370773 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -475.283156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.283156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615804 (E_RNA) where: Base-Base interactions energy: -365.070 where: short stacking energy: -136.532 Base-Backbone interact. energy: -0.253 local terms energy: -113.292525 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -613.442242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620200 (E_RNA) where: Base-Base interactions energy: -455.308 where: short stacking energy: -176.764 Base-Backbone interact. energy: -0.002 local terms energy: -160.045607 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -607.915148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.915148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.516422 (E_RNA) where: Base-Base interactions energy: -448.823 where: short stacking energy: -176.493 Base-Backbone interact. energy: -0.124 local terms energy: -159.569290 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.246 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: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -603.011482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321798 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.125 local terms energy: -163.773937 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -552.613895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.613895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.992731 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -154.831 Base-Backbone interact. energy: 1.425 local terms energy: -140.617737 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -586.327957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661760 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.001 local terms energy: -148.257230 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -576.376910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.376910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.775062 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.003 local terms energy: -158.923399 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -535.111100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.111100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.565525 (E_RNA) where: Base-Base interactions energy: -390.882 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.163 local terms energy: -144.520328 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -38.693 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -530.749343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.749343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.099398 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -145.164 Base-Backbone interact. energy: 0.861 local terms energy: -136.086988 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -41.311 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -464.204102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.204102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.150328 (E_RNA) where: Base-Base interactions energy: -351.969 where: short stacking energy: -131.429 Base-Backbone interact. energy: 0.792 local terms energy: -117.973893 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -473.514279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.570197 (E_RNA) where: Base-Base interactions energy: -348.998 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.888 local terms energy: -125.649836 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.576862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.576862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881943 (E_RNA) where: Base-Base interactions energy: -445.803 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.290 local terms energy: -163.873051 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -611.014303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.014303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.425315 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.000 local terms energy: -167.565312 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -606.057915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.057915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239532 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.042 local terms energy: -161.463544 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.031 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: 99 Temperature: 1.050000 Total energy: -556.281720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.281720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.959174 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -154.428 Base-Backbone interact. energy: 3.562 local terms energy: -148.445765 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -585.851039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.851039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248449 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.002 local terms energy: -155.102632 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.269 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: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -535.491236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.491236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.551085 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.454 local terms energy: -140.632830 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -39.913 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -558.370092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.370092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.094062 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.014 local terms energy: -142.316533 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -47.255 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -535.315828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.315828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.626145 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.533 local terms energy: -127.524621 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.841 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -461.741837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.741837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.417295 (E_RNA) where: Base-Base interactions energy: -347.069 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.989 local terms energy: -122.359549 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -494.745365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.745365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.104737 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -127.887 Base-Backbone interact. energy: 1.279 local terms energy: -124.127217 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -36.874 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.070807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.070807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102242 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.005 local terms energy: -168.260336 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -607.329501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442265 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.921360 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -596.046841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.046841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287111 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -156.466553 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.512 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -558.735463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.735463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.240167 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.801 local terms energy: -141.570674 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -584.149809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.327283 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.001 local terms energy: -154.658238 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -545.398998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.925646 (E_RNA) where: Base-Base interactions energy: -404.795 where: short stacking energy: -153.596 Base-Backbone interact. energy: 0.936 local terms energy: -142.066041 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -42.145 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -570.764256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.764256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974790 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.011 local terms energy: -153.775546 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -532.030717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003283 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -152.037 Base-Backbone interact. energy: 0.947 local terms energy: -142.051827 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -528.268259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.268259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835793 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -147.833 Base-Backbone interact. energy: 1.020 local terms energy: -137.051859 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -463.587365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.587365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.816288 (E_RNA) where: Base-Base interactions energy: -352.246 where: short stacking energy: -136.128 Base-Backbone interact. energy: 0.728 local terms energy: -122.298320 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -612.451139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.451139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.704313 (E_RNA) where: Base-Base interactions energy: -449.383 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.001 local terms energy: -163.320548 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.969 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: 101 Temperature: 0.950000 Total energy: -609.673082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.673082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.142257 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.041 local terms energy: -172.905691 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -48.876 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: 101 Temperature: 1.000000 Total energy: -610.562137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.562137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.102824 (E_RNA) where: Base-Base interactions energy: -443.907 where: short stacking energy: -175.019 Base-Backbone interact. energy: -0.122 local terms energy: -167.261674 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -594.433537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.433537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657724 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.050 local terms energy: -156.137750 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -551.513451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394380 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -155.471 Base-Backbone interact. energy: -1.718 local terms energy: -150.409623 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -575.694789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.883078 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.001 local terms energy: -146.285893 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -523.136998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.136998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627446 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -151.727 Base-Backbone interact. energy: 2.562 local terms energy: -129.972071 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -38.770 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -532.643068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.643068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.160304 (E_RNA) where: Base-Base interactions energy: -399.832 where: short stacking energy: -150.818 Base-Backbone interact. energy: -1.748 local terms energy: -131.580002 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -514.196501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.196501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.153829 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -140.924 Base-Backbone interact. energy: 6.867 local terms energy: -134.818709 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -460.716612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.716612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.813296 (E_RNA) where: Base-Base interactions energy: -349.987 where: short stacking energy: -141.306 Base-Backbone interact. energy: 0.485 local terms energy: -121.310523 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -618.228016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.228016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.459794 (E_RNA) where: Base-Base interactions energy: -450.822 where: short stacking energy: -176.415 Base-Backbone interact. energy: -0.041 local terms energy: -167.596546 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.027 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -608.107892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.476168 (E_RNA) where: Base-Base interactions energy: -448.462 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.001 local terms energy: -160.013491 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.164 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -595.907314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.907314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238024 (E_RNA) where: Base-Base interactions energy: -442.670 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.041 local terms energy: -153.527151 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -591.835146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.835146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236699 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.575 local terms energy: -161.162111 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -574.805508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.805508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063557 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.002 local terms energy: -146.430635 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -542.484684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.484684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723615 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -155.088 Base-Backbone interact. energy: 1.038 local terms energy: -129.360455 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -39.185 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: 102 Temperature: 1.200000 Total energy: -515.666373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.666373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.574766 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.593 local terms energy: -141.376845 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -39.755 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: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -533.646143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.646143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809205 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -152.728 Base-Backbone interact. energy: 1.378 local terms energy: -128.600896 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -474.957086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.957086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.766140 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.639 local terms energy: -133.164851 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 7.809 (S_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: 102 Temperature: 1.350000 Total energy: -504.269476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.269476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.084344 (E_RNA) where: Base-Base interactions energy: -373.287 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.552 local terms energy: -133.585128 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 2.815 (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: 103 Temperature: 0.900000 Total energy: -613.402013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.402013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.693904 (E_RNA) where: Base-Base interactions energy: -451.908 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.000 local terms energy: -161.785663 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.557 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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -609.096261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.272914 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.000 local terms energy: -165.846775 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.645 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -597.113760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.113760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625650 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.001 local terms energy: -161.246168 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -593.245571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.405708 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.002 local terms energy: -164.023402 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -48.533 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -582.481500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605427 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.182 local terms energy: -151.909440 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -52.102 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: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -545.685419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883597 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.830 local terms energy: -135.387573 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -521.021057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.021057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.906670 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -148.142 Base-Backbone interact. energy: 0.753 local terms energy: -134.186385 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -38.946 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -525.376605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.376605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839251 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.116 local terms energy: -130.573571 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -465.877708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.877708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.241915 (E_RNA) where: Base-Base interactions energy: -349.604 where: short stacking energy: -135.049 Base-Backbone interact. energy: 0.140 local terms energy: -120.777777 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -505.541581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.088094 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -141.059 Base-Backbone interact. energy: 0.356 local terms energy: -128.915378 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -619.635038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.635038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.811387 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.156 local terms energy: -174.307934 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -606.561349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.754269 (E_RNA) where: Base-Base interactions energy: -446.270 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.000 local terms energy: -160.483595 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -599.275367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.275367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660716 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -168.120127 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -591.108081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.108081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.519575 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.590 local terms energy: -152.217251 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -590.540262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758918 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.173 local terms energy: -149.386905 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -48.764 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -540.865782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.865782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.669090 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -153.239 Base-Backbone interact. energy: 2.094 local terms energy: -128.606075 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -538.909591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.909591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285538 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.206 local terms energy: -143.828227 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -518.144646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.144646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.828629 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -153.357 Base-Backbone interact. energy: 0.674 local terms energy: -137.251449 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -513.830106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.492533 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.326 local terms energy: -126.021275 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -451.203589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.203589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.593582 (E_RNA) where: Base-Base interactions energy: -340.879 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.758 local terms energy: -113.956887 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -608.054486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154557 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.003 local terms energy: -161.375615 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -607.144180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.301248 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.002 local terms energy: -160.010720 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -602.910622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.910622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049959 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.280 local terms energy: -164.366105 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.327 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -597.078006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.415895 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.163 local terms energy: -158.137408 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -582.588400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.588400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499487 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.009 local terms energy: -159.126932 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -546.178016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.178016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.445709 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -158.882 Base-Backbone interact. energy: -1.130 local terms energy: -144.436822 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -538.361444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.361444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606017 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -147.674 Base-Backbone interact. energy: 0.821 local terms energy: -133.321821 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -511.912729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.166360 (E_RNA) where: Base-Base interactions energy: -384.259 where: short stacking energy: -149.098 Base-Backbone interact. energy: 1.038 local terms energy: -129.945027 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 1.254 (S_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: 105 Temperature: 1.300000 Total energy: -515.153697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.153697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.665087 (E_RNA) where: Base-Base interactions energy: -385.119 where: short stacking energy: -146.957 Base-Backbone interact. energy: 1.820 local terms energy: -133.366169 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -437.632771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.632771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.670599 (E_RNA) where: Base-Base interactions energy: -330.720 where: short stacking energy: -119.660 Base-Backbone interact. energy: -1.220 local terms energy: -110.731002 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -617.355931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.355931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.620941 (E_RNA) where: Base-Base interactions energy: -443.697 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.592 local terms energy: -173.332197 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -50.412 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: 106 Temperature: 0.950000 Total energy: -607.549717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.549717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.737788 (E_RNA) where: Base-Base interactions energy: -443.466 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.007 local terms energy: -164.264789 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -611.743663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.743663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.925477 (E_RNA) where: Base-Base interactions energy: -447.173 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.156 local terms energy: -164.596748 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -48.601 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -591.956182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595288 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.008 local terms energy: -157.480747 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -546.078479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.078479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.375304 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.102 local terms energy: -146.847528 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -574.877280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.877280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154308 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.003 local terms energy: -150.970562 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -539.296106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.296106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.492709 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -148.164 Base-Backbone interact. energy: 3.672 local terms energy: -136.812027 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -514.517825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.619002 (E_RNA) where: Base-Base interactions energy: -380.873 where: short stacking energy: -150.156 Base-Backbone interact. energy: 1.791 local terms energy: -136.537020 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -523.497367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.497367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.768705 (E_RNA) where: Base-Base interactions energy: -403.533 where: short stacking energy: -145.296 Base-Backbone interact. energy: 4.123 local terms energy: -127.691469 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -446.282292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.282292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.515699 (E_RNA) where: Base-Base interactions energy: -326.687 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.749 local terms energy: -124.079216 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -613.555584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.555584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.759148 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.003 local terms energy: -173.563513 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -602.015711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240804 (E_RNA) where: Base-Base interactions energy: -446.182 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.244 local terms energy: -155.814660 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -50.531 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -595.972691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326511 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.001 local terms energy: -172.669915 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -593.393267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.393267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.503669 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.240 local terms energy: -159.424683 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -552.345721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.649640 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -158.473 Base-Backbone interact. energy: 0.692 local terms energy: -144.814495 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -543.443679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.957958 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -151.145 Base-Backbone interact. energy: 0.230 local terms energy: -149.038545 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -42.578 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -579.584670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.584670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996946 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.240 local terms energy: -154.291829 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -518.784074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.784074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.844099 (E_RNA) where: Base-Base interactions energy: -399.818 where: short stacking energy: -153.884 Base-Backbone interact. energy: 0.779 local terms energy: -122.491168 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -524.851479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.851479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.970318 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -147.028 Base-Backbone interact. energy: 0.800 local terms energy: -128.250339 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -461.079510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.079510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.547929 (E_RNA) where: Base-Base interactions energy: -355.184 where: short stacking energy: -132.886 Base-Backbone interact. energy: -1.369 local terms energy: -106.994165 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -616.729046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.729046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.173394 (E_RNA) where: Base-Base interactions energy: -446.570 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.005 local terms energy: -171.057283 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.288451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518792 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.001 local terms energy: -156.884435 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.355 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -600.115778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569576 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.298 local terms energy: -165.912938 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.718 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -598.157269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.157269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270884 (E_RNA) where: Base-Base interactions energy: -442.997 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.003 local terms energy: -155.270635 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -544.141089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.407787 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.889 local terms energy: -141.557795 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -545.609772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.609772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.677844 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -150.758 Base-Backbone interact. energy: 0.271 local terms energy: -141.386658 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -577.532299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901766 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.169 local terms energy: -153.604473 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -532.121995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613038 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -150.245 Base-Backbone interact. energy: 6.492 local terms energy: -137.468694 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -456.248481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.060799 (E_RNA) where: Base-Base interactions energy: -339.410 where: short stacking energy: -132.494 Base-Backbone interact. energy: 0.593 local terms energy: -124.243636 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -34.536 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -524.070295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253987 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -151.766 Base-Backbone interact. energy: 2.527 local terms energy: -121.976644 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -615.869976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.869976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.196180 (E_RNA) where: Base-Base interactions energy: -443.030 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.122 local terms energy: -173.044048 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -52.722 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -613.694469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.694469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.925958 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -173.199 Base-Backbone interact. energy: -0.001 local terms energy: -164.807508 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -602.750636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.750636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966828 (E_RNA) where: Base-Base interactions energy: -442.961 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.242 local terms energy: -159.763817 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -592.570397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.074818 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.124 local terms energy: -152.977558 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -50.542 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: 109 Temperature: 1.100000 Total energy: -556.562712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.562712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536834 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.830 local terms energy: -156.769855 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -581.310034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.720516 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.001 local terms energy: -149.896236 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -535.910436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.910436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.934953 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -151.005 Base-Backbone interact. energy: 0.661 local terms energy: -146.592908 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -542.162998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.162998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392356 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -159.728 Base-Backbone interact. energy: -1.105 local terms energy: -125.218518 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -465.195766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.195766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.818273 (E_RNA) where: Base-Base interactions energy: -348.692 where: short stacking energy: -140.375 Base-Backbone interact. energy: -1.144 local terms energy: -121.982268 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -502.757087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.757087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.504214 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -146.946 Base-Backbone interact. energy: 2.667 local terms energy: -131.973839 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -621.321777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.321777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.454237 (E_RNA) where: Base-Base interactions energy: -451.629 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.002 local terms energy: -169.822944 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -611.769361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.769361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.802934 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.001 local terms energy: -167.770018 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -607.965780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.965780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180322 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -174.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.776853 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -593.878754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.878754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259943 (E_RNA) where: Base-Base interactions energy: -435.408 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.002 local terms energy: -158.850159 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -586.807046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.807046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979848 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.003 local terms energy: -148.228838 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -548.639178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.755680 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -149.866 Base-Backbone interact. energy: 0.044 local terms energy: -136.878953 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -543.697002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.467796 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -156.742 Base-Backbone interact. energy: 0.205 local terms energy: -134.168957 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -40.722 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: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -536.253561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.825064 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -147.350 Base-Backbone interact. energy: 0.838 local terms energy: -141.003853 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.864 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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -499.009024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.009024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.923306 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -143.996 Base-Backbone interact. energy: 1.857 local terms energy: -116.726777 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.914 (S_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: 110 Temperature: 1.350000 Total energy: -462.490339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.490339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.514023 (E_RNA) where: Base-Base interactions energy: -350.603 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.533 local terms energy: -114.377351 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -606.188562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.737986 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.004 local terms energy: -161.910154 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.265936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.265936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.330097 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.005 local terms energy: -155.680180 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.516 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -596.145461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.408695 (E_RNA) where: Base-Base interactions energy: -441.815 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.131 local terms energy: -154.462692 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -583.728252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044437 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.009 local terms energy: -154.227416 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -579.303923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605789 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.174 local terms energy: -148.519587 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -565.950025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.950025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409679 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -163.141 Base-Backbone interact. energy: 0.561 local terms energy: -139.262995 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -538.148360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.148360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352744 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -158.144 Base-Backbone interact. energy: 0.486 local terms energy: -124.990203 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -523.577306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.577306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.864862 (E_RNA) where: Base-Base interactions energy: -383.045 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.218 local terms energy: -140.601976 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -522.260959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.260959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.605049 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -148.911 Base-Backbone interact. energy: 0.889 local terms energy: -123.634629 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -491.893099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996143 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -139.844 Base-Backbone interact. energy: -1.020 local terms energy: -119.850233 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -618.052663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.052663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.255413 (E_RNA) where: Base-Base interactions energy: -452.368 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.290 local terms energy: -165.597072 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -51.994 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -607.393565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822913 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.043 local terms energy: -161.988879 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -601.065349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150781 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.004 local terms energy: -155.100656 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -592.751374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.311188 (E_RNA) where: Base-Base interactions energy: -441.926 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.239 local terms energy: -152.676141 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -555.913886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.913886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117670 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -165.951 Base-Backbone interact. energy: 0.073 local terms energy: -140.999237 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 1.204 (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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -583.858265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127245 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.001 local terms energy: -148.216607 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -538.189287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.036801 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -153.613 Base-Backbone interact. energy: 0.928 local terms energy: -143.073646 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 3.848 (S_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: -540.855782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474255 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.675 local terms energy: -141.608718 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -513.878145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.878145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.536070 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -152.838 Base-Backbone interact. energy: 3.951 local terms energy: -133.554182 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -470.362343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.362343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.290146 (E_RNA) where: Base-Base interactions energy: -353.018 where: short stacking energy: -134.165 Base-Backbone interact. energy: -0.702 local terms energy: -119.570114 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -37.143 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: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -612.740019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.740019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.963410 (E_RNA) where: Base-Base interactions energy: -451.037 where: short stacking energy: -175.118 Base-Backbone interact. energy: -0.001 local terms energy: -161.926063 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.026782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.026782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420263 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.000 local terms energy: -159.447280 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -602.115072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.115072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356042 (E_RNA) where: Base-Base interactions energy: -437.524 where: short stacking energy: -173.564 Base-Backbone interact. energy: 1.328 local terms energy: -166.159772 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.174 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -593.525987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839450 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.001 local terms energy: -163.254712 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.254 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -569.659949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.659949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878172 (E_RNA) where: Base-Base interactions energy: -414.484 where: short stacking energy: -152.216 Base-Backbone interact. energy: 0.187 local terms energy: -155.580746 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -542.436121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.436121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948228 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -154.488 Base-Backbone interact. energy: 0.722 local terms energy: -135.509433 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -562.414182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.414182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545862 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.162 local terms energy: -148.665308 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -527.214124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.319489 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.700 local terms energy: -126.388555 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -38.853 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -519.988933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.988933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.396592 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -148.478 Base-Backbone interact. energy: 3.113 local terms energy: -123.550991 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -483.116530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.116530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.344422 (E_RNA) where: Base-Base interactions energy: -356.284 where: short stacking energy: -135.624 Base-Backbone interact. energy: -1.743 local terms energy: -129.318051 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -39.372 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -618.510386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.510386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.761204 (E_RNA) where: Base-Base interactions energy: -447.809 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.000 local terms energy: -170.952275 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -617.450320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.450320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.810379 (E_RNA) where: Base-Base interactions energy: -453.367 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.000 local terms energy: -165.853191 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -603.110163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.110163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250817 (E_RNA) where: Base-Base interactions energy: -442.997 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.001 local terms energy: -160.605511 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -592.379899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.604289 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.041 local terms energy: -156.051559 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -546.480253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.480253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238252 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -153.590 Base-Backbone interact. energy: 0.152 local terms energy: -138.774612 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -542.106415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.106415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556649 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.747 local terms energy: -135.337450 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -560.518002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837891 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.006 local terms energy: -147.621917 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.286 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -515.418858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.418858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107770 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -149.398 Base-Backbone interact. energy: 2.653 local terms energy: -119.046633 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -513.092164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.092164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.664034 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -131.708 Base-Backbone interact. energy: -0.500 local terms energy: -136.439694 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -40.484 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: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -483.265030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.265030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.392453 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -138.315 Base-Backbone interact. energy: -1.367 local terms energy: -122.340121 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 5.127 (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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -612.515944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.515944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.919176 (E_RNA) where: Base-Base interactions energy: -448.335 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.001 local terms energy: -164.583446 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.664 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -606.446393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.446393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841106 (E_RNA) where: Base-Base interactions energy: -442.683 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.001 local terms energy: -164.655953 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -598.986634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.986634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.206671 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.825467 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -597.293674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.390583 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.001 local terms energy: -154.882453 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -554.234417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.234417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696253 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -158.946 Base-Backbone interact. energy: -1.772 local terms energy: -134.291378 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -39.206 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -577.538635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854250 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.001 local terms energy: -154.631887 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -529.864613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.864613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.092925 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.958 local terms energy: -143.781809 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 1.228 (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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -535.788925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.788925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.419735 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -152.265 Base-Backbone interact. energy: 2.094 local terms energy: -132.579054 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.631 (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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -518.265470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.847131 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -146.084 Base-Backbone interact. energy: 2.110 local terms energy: -124.650790 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -471.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.302330 (E_RNA) where: Base-Base interactions energy: -357.211 where: short stacking energy: -131.638 Base-Backbone interact. energy: -1.441 local terms energy: -115.650103 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -38.436 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -614.591435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.591435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.680399 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.009 local terms energy: -172.141155 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -606.237789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.237789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.336749 (E_RNA) where: Base-Base interactions energy: -451.613 where: short stacking energy: -176.451 Base-Backbone interact. energy: -0.041 local terms energy: -154.682741 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -592.853428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.120701 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.004 local terms energy: -156.811047 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.788 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -593.377222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000045 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.202 local terms energy: -159.596935 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -576.251815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762448 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.002 local terms energy: -142.591817 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -542.653540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.351529 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.660 local terms energy: -137.077687 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -537.395098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.395098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.789414 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -154.367 Base-Backbone interact. energy: 0.835 local terms energy: -128.389742 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -529.668815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.668815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.430693 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -150.241 Base-Backbone interact. energy: 1.238 local terms energy: -140.702959 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -518.605678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.605678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.169241 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -150.461 Base-Backbone interact. energy: -0.355 local terms energy: -130.661547 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -38.783 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -471.298808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.298808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.092046 (E_RNA) where: Base-Base interactions energy: -359.300 where: short stacking energy: -132.041 Base-Backbone interact. energy: 0.540 local terms energy: -113.331318 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -616.247113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.247113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.463529 (E_RNA) where: Base-Base interactions energy: -452.509 where: short stacking energy: -178.531 Base-Backbone interact. energy: -0.122 local terms energy: -163.832613 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.069043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152728 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.004 local terms energy: -154.248346 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -602.255444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.255444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.484696 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.279 local terms energy: -157.073242 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -592.484839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607858 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.021 local terms energy: -151.398238 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -591.042134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424862 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.001 local terms energy: -151.168326 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.500 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -536.216822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.216822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.716661 (E_RNA) where: Base-Base interactions energy: -403.638 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.320 local terms energy: -132.758962 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -543.733094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528037 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -154.693 Base-Backbone interact. energy: 1.446 local terms energy: -140.864765 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -498.657437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.657437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.150557 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.996 local terms energy: -122.583769 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -513.406693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.406693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016716 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -141.211 Base-Backbone interact. energy: 0.095 local terms energy: -133.023435 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -473.452225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.902059 (E_RNA) where: Base-Base interactions energy: -359.062 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.174 local terms energy: -115.666477 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -619.369306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.369306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.538982 (E_RNA) where: Base-Base interactions energy: -450.430 where: short stacking energy: -176.718 Base-Backbone interact. energy: -0.289 local terms energy: -170.758355 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -598.702161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969855 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.002 local terms energy: -158.625472 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -603.885764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.059657 (E_RNA) where: Base-Base interactions energy: -449.210 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.149 local terms energy: -154.700994 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -587.574838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.574838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710635 (E_RNA) where: Base-Base interactions energy: -438.822 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.001 local terms energy: -148.888420 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -573.635424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.635424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.977894 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.624 local terms energy: -142.889110 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.526 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -563.306837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.306837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.514404 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -147.063 Base-Backbone interact. energy: 0.267 local terms energy: -147.086617 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -542.601457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.014882 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -155.756 Base-Backbone interact. energy: 0.168 local terms energy: -138.323318 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -488.308905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.308905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.941268 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -132.498 Base-Backbone interact. energy: 0.071 local terms energy: -143.371832 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -519.776217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.776217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.324180 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -149.287 Base-Backbone interact. energy: 3.606 local terms energy: -131.019986 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -41.648 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: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -466.581303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.581303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.647023 (E_RNA) where: Base-Base interactions energy: -339.275 where: short stacking energy: -119.174 Base-Backbone interact. energy: -1.212 local terms energy: -128.159886 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -35.544 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -621.420652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.420652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.547608 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.000 local terms energy: -176.270978 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -603.265784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.612127 (E_RNA) where: Base-Base interactions energy: -440.755 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.002 local terms energy: -162.855694 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.892 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -601.202215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669191 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.239 local terms energy: -171.696139 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -588.106381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.106381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380187 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.002 local terms energy: -153.753419 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -48.359 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -583.464242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.981839 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.239 local terms energy: -158.516861 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -549.877072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.877072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314303 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -159.264 Base-Backbone interact. energy: 0.589 local terms energy: -135.820787 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -44.774 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -522.590250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328637 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -154.212 Base-Backbone interact. energy: 0.231 local terms energy: -120.332759 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -527.848118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.848118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.742323 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.873 local terms energy: -131.798199 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.503 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -501.450638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.450638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.582304 (E_RNA) where: Base-Base interactions energy: -362.862 where: short stacking energy: -133.815 Base-Backbone interact. energy: -0.123 local terms energy: -139.610733 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -459.161728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.161728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.483357 (E_RNA) where: Base-Base interactions energy: -345.663 where: short stacking energy: -127.521 Base-Backbone interact. energy: -0.127 local terms energy: -114.693608 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -37.325 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -614.946453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.946453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.195802 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.043 local terms energy: -171.130191 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -51.830 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -609.027116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.027116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118071 (E_RNA) where: Base-Base interactions energy: -443.945 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.002 local terms energy: -165.328003 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -600.929350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.929350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338513 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -176.952 Base-Backbone interact. energy: -0.001 local terms energy: -159.974103 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -584.665518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922884 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.171 local terms energy: -155.420483 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -583.024005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.101022 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.043 local terms energy: -146.291987 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -49.183 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -541.985552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.985552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.161972 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.278 local terms energy: -136.032576 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -531.546045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.546045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.016338 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -147.410 Base-Backbone interact. energy: 2.890 local terms energy: -143.250817 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -515.736909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.736909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843028 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -142.984 Base-Backbone interact. energy: 0.850 local terms energy: -132.081815 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -38.241 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -504.262615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.262615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.351318 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.837 local terms energy: -126.769363 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -451.533359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.533359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.360286 (E_RNA) where: Base-Base interactions energy: -353.285 where: short stacking energy: -128.209 Base-Backbone interact. energy: 0.252 local terms energy: -101.327685 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -615.294901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.294901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.648580 (E_RNA) where: Base-Base interactions energy: -452.770 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.001 local terms energy: -162.877757 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.943 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -610.326165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.326165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605578 (E_RNA) where: Base-Base interactions energy: -442.474 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.002 local terms energy: -168.129312 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.404 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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -596.315661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680482 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.004 local terms energy: -156.861376 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -589.981301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160122 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.003 local terms energy: -152.533553 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -594.011980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.278529 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.211 local terms energy: -152.871818 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.675 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -545.522542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.522542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.291516 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -149.407 Base-Backbone interact. energy: 0.315 local terms energy: -143.483793 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -533.714857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.385345 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -146.037 Base-Backbone interact. energy: 5.890 local terms energy: -141.721355 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -519.598659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.598659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.818110 (E_RNA) where: Base-Base interactions energy: -382.383 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.628 local terms energy: -138.102170 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -522.454735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.454735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.569774 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -145.348 Base-Backbone interact. energy: 0.408 local terms energy: -130.444498 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -471.458770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.458770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.422539 (E_RNA) where: Base-Base interactions energy: -364.049 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.577 local terms energy: -107.796779 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -617.032426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.032426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.125868 (E_RNA) where: Base-Base interactions energy: -447.841 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.002 local terms energy: -169.282973 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.873 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -594.704766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.763212 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.400 local terms energy: -153.338162 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -606.076766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.411134 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.000 local terms energy: -163.811865 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -596.251683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694190 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -155.432807 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.644 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: 122 Temperature: 1.100000 Total energy: -551.082387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585263 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.063 local terms energy: -135.919339 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -40.862 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -585.631751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.631751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714226 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.004 local terms energy: -148.032674 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -538.780746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.780746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.173663 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -138.810 Base-Backbone interact. energy: 0.718 local terms energy: -144.973760 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -497.030850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.030850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.835847 (E_RNA) where: Base-Base interactions energy: -377.933 where: short stacking energy: -141.724 Base-Backbone interact. energy: 6.918 local terms energy: -126.820611 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.693 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: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -519.569563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.569563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.495602 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -158.768 Base-Backbone interact. energy: 0.835 local terms energy: -116.079386 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -461.601074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.601074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.583831 (E_RNA) where: Base-Base interactions energy: -347.413 where: short stacking energy: -123.580 Base-Backbone interact. energy: -0.696 local terms energy: -114.474722 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -611.413913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.413913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.711550 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.000 local terms energy: -174.340746 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -613.423943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.423943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.800179 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.001 local terms energy: -170.149508 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -598.924542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996647 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.002 local terms energy: -157.288018 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -587.835168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.835168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185653 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.022 local terms energy: -158.587728 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -542.908561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.908561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.308940 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -150.949 Base-Backbone interact. energy: 3.436 local terms energy: -137.245992 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -579.686014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.686014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.919823 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.577 local terms energy: -152.494669 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.441 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: 123 Temperature: 1.200000 Total energy: -549.394186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.394186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.732112 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -143.687 Base-Backbone interact. energy: -0.968 local terms energy: -147.652690 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -41.582 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -531.861719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.861719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.079479 (E_RNA) where: Base-Base interactions energy: -389.195 where: short stacking energy: -148.080 Base-Backbone interact. energy: 1.725 local terms energy: -145.609062 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -491.434249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.434249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.717943 (E_RNA) where: Base-Base interactions energy: -372.656 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.073 local terms energy: -120.496566 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -470.856339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.856339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.040713 (E_RNA) where: Base-Base interactions energy: -358.528 where: short stacking energy: -129.144 Base-Backbone interact. energy: -0.685 local terms energy: -115.827563 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -621.052902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.052902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.287687 (E_RNA) where: Base-Base interactions energy: -452.253 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.239 local terms energy: -168.795212 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -600.203452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.203452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.800885 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.043 local terms energy: -162.339514 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -51.027 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -597.040658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.139505 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.000 local terms energy: -158.503231 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -593.802871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.070224 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.003 local terms energy: -159.086837 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -597.491368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.491368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783822 (E_RNA) where: Base-Base interactions energy: -444.835 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.043 local terms energy: -152.905332 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -542.856197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.368310 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -150.817 Base-Backbone interact. energy: 0.866 local terms energy: -136.918008 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -537.201195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.117138 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -156.949 Base-Backbone interact. energy: 1.565 local terms energy: -134.522731 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -531.854370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.854370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.455390 (E_RNA) where: Base-Base interactions energy: -391.237 where: short stacking energy: -141.437 Base-Backbone interact. energy: 3.503 local terms energy: -144.721806 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -493.357542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.357542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108384 (E_RNA) where: Base-Base interactions energy: -374.261 where: short stacking energy: -138.306 Base-Backbone interact. energy: 0.076 local terms energy: -120.923387 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -493.610441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.610441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.223461 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -133.879 Base-Backbone interact. energy: -1.789 local terms energy: -120.732251 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 4.613 (S_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: 125 Temperature: 0.900000 Total energy: -612.086157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.086157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.511305 (E_RNA) where: Base-Base interactions energy: -450.250 where: short stacking energy: -176.661 Base-Backbone interact. energy: 0.418 local terms energy: -162.679666 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -50.686 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -607.113954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.357408 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.004 local terms energy: -163.498944 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -601.447575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.447575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.334531 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.000 local terms energy: -161.575867 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -49.874 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -596.225009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583405 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.001 local terms energy: -157.794098 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.758 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -583.446625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.446625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941550 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.300 local terms energy: -153.390236 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -47.915 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -526.141120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.141120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.617185 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -144.471 Base-Backbone interact. energy: 2.104 local terms energy: -135.848877 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -535.228585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.228585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.844722 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.304 local terms energy: -135.925020 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -41.001 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -519.556091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.556091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.392613 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -151.964 Base-Backbone interact. energy: 3.181 local terms energy: -132.393164 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.520 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -489.422627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.422627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.444048 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -128.995 Base-Backbone interact. energy: 2.367 local terms energy: -126.790179 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -503.593300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.593300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.996813 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.329 local terms energy: -116.213232 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -609.175704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.175704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.405795 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.000 local terms energy: -169.600755 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -602.213341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.503753 (E_RNA) where: Base-Base interactions energy: -438.374 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.000 local terms energy: -164.129836 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -595.336158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.807479 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.000 local terms energy: -154.463139 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -589.734764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.174651 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.238 local terms energy: -162.665678 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -50.366 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: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -573.472556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.472556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.887911 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.002 local terms energy: -143.443954 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -515.695016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.539479 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -147.814 Base-Backbone interact. energy: 0.451 local terms energy: -126.472516 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -542.677970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.458145 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.367 local terms energy: -138.181590 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -514.449569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.449569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.077273 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -148.250 Base-Backbone interact. energy: 1.396 local terms energy: -122.555251 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -41.558 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -501.935314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.252056 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -144.891 Base-Backbone interact. energy: -1.009 local terms energy: -110.168417 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -39.809 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -470.161651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.161651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.897075 (E_RNA) where: Base-Base interactions energy: -354.419 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.959 local terms energy: -115.518818 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -35.522 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -607.477082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.477082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.938622 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -176.217 Base-Backbone interact. energy: -0.001 local terms energy: -164.161135 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.546 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: 127 Temperature: 0.950000 Total energy: -602.354097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.354097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541053 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.043 local terms energy: -159.761350 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -49.585 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: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -597.342730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832755 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.002 local terms energy: -157.944735 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.135 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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -593.805663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021625 (E_RNA) where: Base-Base interactions energy: -431.542 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.005 local terms energy: -162.831407 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -581.160968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.160968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558071 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.001 local terms energy: -149.494834 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.707 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: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -554.965536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.965536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.112888 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -158.786 Base-Backbone interact. energy: -1.737 local terms energy: -139.289043 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -525.098594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.098594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753153 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.190 local terms energy: -149.740760 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -533.384909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.384909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378845 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.765 local terms energy: -134.384749 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -39.222 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -509.249823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.249823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.929739 (E_RNA) where: Base-Base interactions energy: -380.228 where: short stacking energy: -134.059 Base-Backbone interact. energy: -1.104 local terms energy: -128.597333 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -474.402796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.402796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.016701 (E_RNA) where: Base-Base interactions energy: -350.936 where: short stacking energy: -122.660 Base-Backbone interact. energy: -0.233 local terms energy: -125.746548 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -610.309717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.309717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.645283 (E_RNA) where: Base-Base interactions energy: -448.828 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.587 local terms energy: -161.230423 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -600.992622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243015 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.003 local terms energy: -162.604923 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -601.972685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.115667 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.000 local terms energy: -166.685237 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -589.115122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.115122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331495 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.011 local terms energy: -158.267399 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -587.697146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276820 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.160 local terms energy: -151.291698 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -552.353195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.353195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642134 (E_RNA) where: Base-Base interactions energy: -404.510 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.267 local terms energy: -147.865243 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -516.108375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.108375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.817070 (E_RNA) where: Base-Base interactions energy: -387.972 where: short stacking energy: -146.354 Base-Backbone interact. energy: 3.029 local terms energy: -131.874338 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -530.852290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.852290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.238834 (E_RNA) where: Base-Base interactions energy: -403.675 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.233 local terms energy: -127.330807 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -40.143 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -527.985465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.985465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.506487 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.600 local terms energy: -134.262865 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -500.317688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.317688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.080611 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -145.874 Base-Backbone interact. energy: 0.702 local terms energy: -114.292162 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -33.856 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -609.720936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.720936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984348 (E_RNA) where: Base-Base interactions energy: -448.540 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.258 local terms energy: -161.186001 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -50.202 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -606.527882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.527882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498634 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -174.433 Base-Backbone interact. energy: -0.002 local terms energy: -169.126401 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -602.477347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972189 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.002 local terms energy: -156.814817 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -599.982328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.441492 (E_RNA) where: Base-Base interactions energy: -448.082 where: short stacking energy: -174.825 Base-Backbone interact. energy: -0.575 local terms energy: -151.784435 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.743 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -581.090450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.230111 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.045 local terms energy: -160.736513 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -47.507 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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -547.259179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.259179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721462 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -151.502 Base-Backbone interact. energy: -1.181 local terms energy: -131.654106 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -39.922 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -529.194594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.194594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.714525 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.362 local terms energy: -135.738174 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -538.874326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.874326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.394254 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.361 local terms energy: -137.755014 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -532.444669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.444669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.985871 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.464 local terms energy: -138.089065 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -485.689161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.793413 (E_RNA) where: Base-Base interactions energy: -369.982 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.063 local terms energy: -117.748478 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -612.028249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.146017 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -170.233 Base-Backbone interact. energy: 0.088 local terms energy: -165.733141 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.720 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -605.840073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.979658 (E_RNA) where: Base-Base interactions energy: -450.126 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.000 local terms energy: -156.068427 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -601.075492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.313880 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.000 local terms energy: -157.468839 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -594.233571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540641 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.001 local terms energy: -167.563847 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.634 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: 130 Temperature: 1.100000 Total energy: -554.520309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.520309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054310 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -154.175 Base-Backbone interact. energy: 2.057 local terms energy: -138.830544 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -42.876 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: 130 Temperature: 1.150000 Total energy: -573.466920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.466920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815409 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.001 local terms energy: -137.071614 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.354 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -542.334097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.334097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786219 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -158.381 Base-Backbone interact. energy: 0.909 local terms energy: -129.957427 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -518.842559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.842559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.480129 (E_RNA) where: Base-Base interactions energy: -381.597 where: short stacking energy: -139.381 Base-Backbone interact. energy: 2.030 local terms energy: -139.913599 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -41.361 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: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -521.123720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.123720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.708972 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.984 local terms energy: -126.506048 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.568 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -486.296967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.296967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.935329 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -137.250 Base-Backbone interact. energy: -1.087 local terms energy: -126.167327 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -611.688623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.688623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.980795 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -174.285 Base-Backbone interact. energy: -0.001 local terms energy: -174.347530 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -51.063 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -606.083664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.083664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169088 (E_RNA) where: Base-Base interactions energy: -454.706 where: short stacking energy: -176.017 Base-Backbone interact. energy: -0.001 local terms energy: -151.461851 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.452 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -603.922785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055513 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.283 local terms energy: -160.779830 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.113 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: 131 Temperature: 1.050000 Total energy: -555.139241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.139241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.334834 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -156.143 Base-Backbone interact. energy: 0.511 local terms energy: -138.286057 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -587.791680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999814 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.122 local terms energy: -152.910380 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.577 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -544.696788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.696788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.335253 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.748 local terms energy: -135.212900 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -41.285 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -574.475157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804277 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.001 local terms energy: -142.129229 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -49.133 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -545.328759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173705 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -147.722 Base-Backbone interact. energy: -1.147 local terms energy: -143.153025 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -514.098034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.098034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220946 (E_RNA) where: Base-Base interactions energy: -377.348 where: short stacking energy: -141.491 Base-Backbone interact. energy: 2.279 local terms energy: -140.151865 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -493.983374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.983374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.810593 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -135.997 Base-Backbone interact. energy: 0.441 local terms energy: -139.085927 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.866491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.866491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.359490 (E_RNA) where: Base-Base interactions energy: -447.980 where: short stacking energy: -175.153 Base-Backbone interact. energy: -0.002 local terms energy: -163.377344 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -51.048 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -600.865957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.865957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.068984 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.156 local terms energy: -161.330412 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -601.676285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.676285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905846 (E_RNA) where: Base-Base interactions energy: -440.359 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.000 local terms energy: -161.546279 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -49.735 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -556.637993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.364418 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.976 local terms energy: -147.114624 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -585.367963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642559 (E_RNA) where: Base-Base interactions energy: -447.640 where: short stacking energy: -179.421 Base-Backbone interact. energy: -0.002 local terms energy: -138.000581 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -538.531275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.531275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.527830 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.109 local terms energy: -135.601253 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -575.997592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.264914 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.274 local terms energy: -146.308382 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -545.895628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.895628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344186 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.659 local terms energy: -136.619875 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -506.890979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.890979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.204817 (E_RNA) where: Base-Base interactions energy: -380.372 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.101 local terms energy: -127.731870 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -491.519947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.519947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.582211 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.772 local terms energy: -121.135433 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 2.062 (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: 133 Temperature: 0.900000 Total energy: -608.979824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.979824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.089790 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.007 local terms energy: -169.922949 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -601.372910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.372910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397564 (E_RNA) where: Base-Base interactions energy: -443.917 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.001 local terms energy: -157.480466 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -592.729266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802212 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.000 local terms energy: -158.134784 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -580.968053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237133 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.002 local terms energy: -149.612294 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -544.619805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.619805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.127737 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -151.244 Base-Backbone interact. energy: 1.125 local terms energy: -141.173311 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -580.170665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650840 (E_RNA) where: Base-Base interactions energy: -443.147 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.162 local terms energy: -137.341617 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -536.427420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.915429 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -151.166 Base-Backbone interact. energy: 0.762 local terms energy: -133.914728 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -541.710962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.710962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254375 (E_RNA) where: Base-Base interactions energy: -399.709 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.972 local terms energy: -141.573543 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -44.655 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: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -494.029326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.029326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.880014 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.150 local terms energy: -127.431254 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 5.851 (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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -493.491818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.491818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.117265 (E_RNA) where: Base-Base interactions energy: -377.904 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.143 local terms energy: -119.221661 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 3.625 (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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -606.410491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.410491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510137 (E_RNA) where: Base-Base interactions energy: -448.912 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.000 local terms energy: -157.597841 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -608.757891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.757891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.082575 (E_RNA) where: Base-Base interactions energy: -448.910 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.001 local terms energy: -160.172081 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.697 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -596.001158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148804 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.575 local terms energy: -156.407454 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.119717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.119717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353817 (E_RNA) where: Base-Base interactions energy: -430.130 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.003 local terms energy: -160.220907 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -587.337295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629308 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.002 local terms energy: -151.964507 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -536.220931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.816419 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.251 local terms energy: -143.160076 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.292 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -560.431589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.683664 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.291 local terms energy: -136.329606 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -42.507 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -526.985794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.671043 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -148.877 Base-Backbone interact. energy: 5.783 local terms energy: -139.041580 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -526.065741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.065741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831020 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.803 local terms energy: -137.051175 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.387 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -492.342521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.342521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.313124 (E_RNA) where: Base-Base interactions energy: -368.579 where: short stacking energy: -135.327 Base-Backbone interact. energy: 0.135 local terms energy: -129.049628 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -614.047279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.047279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.104706 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.000 local terms energy: -171.619996 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -606.526296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.526296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724732 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.412 local terms energy: -163.587403 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -598.787317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.787317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196706 (E_RNA) where: Base-Base interactions energy: -437.027 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.240 local terms energy: -161.930158 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -593.097727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290630 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.006 local terms energy: -160.862022 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -585.545993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836901 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.000 local terms energy: -156.401513 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -555.246701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712633 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -155.706 Base-Backbone interact. energy: -1.027 local terms energy: -142.385673 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -45.808 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -533.838962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.838962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.413698 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.217 local terms energy: -131.706396 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -42.432 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -535.738801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.738801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.123120 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -150.430 Base-Backbone interact. energy: 0.636 local terms energy: -134.295416 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -516.404089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.404089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.256110 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -148.825 Base-Backbone interact. energy: 2.567 local terms energy: -138.376435 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -39.406 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -507.839683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.839683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.283011 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.262 local terms energy: -131.057128 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -615.628555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.628555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.936917 (E_RNA) where: Base-Base interactions energy: -449.100 where: short stacking energy: -175.007 Base-Backbone interact. energy: -0.156 local terms energy: -166.680583 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -49.436 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: 136 Temperature: 0.950000 Total energy: -602.633069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.633069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.904585 (E_RNA) where: Base-Base interactions energy: -437.749 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.157 local terms energy: -164.998214 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -613.890408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.000830 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -174.628 Base-Backbone interact. energy: -0.003 local terms energy: -166.449215 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -49.448 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -591.545812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.973892 (E_RNA) where: Base-Base interactions energy: -437.431 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.486 local terms energy: -154.056807 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -571.973999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203462 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -161.560 Base-Backbone interact. energy: 0.621 local terms energy: -144.607935 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -42.848 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: 136 Temperature: 1.150000 Total energy: -571.552315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.623196 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.000 local terms energy: -148.483458 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -534.909777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692177 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -149.447 Base-Backbone interact. energy: 0.182 local terms energy: -141.549563 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -38.891 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: 136 Temperature: 1.250000 Total energy: -526.029721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.029721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.368961 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -148.788 Base-Backbone interact. energy: 1.313 local terms energy: -132.203664 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 2.339 (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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -521.384766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.384766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.936322 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -151.352 Base-Backbone interact. energy: 4.351 local terms energy: -123.036037 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -500.683793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.683793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.181165 (E_RNA) where: Base-Base interactions energy: -373.997 where: short stacking energy: -136.269 Base-Backbone interact. energy: 0.737 local terms energy: -129.921175 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.212702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.212702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.884383 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.240 local terms energy: -169.239620 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -47.666 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: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -605.526279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.526279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.623623 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.001 local terms energy: -165.405618 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -602.304273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.385997 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.001 local terms energy: -162.674793 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.618 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: 137 Temperature: 1.050000 Total energy: -588.957617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098803 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.345 local terms energy: -151.794816 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -567.483526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.483526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.195834 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -153.390 Base-Backbone interact. energy: -1.067 local terms energy: -154.149896 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -585.118271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.118271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469987 (E_RNA) where: Base-Base interactions energy: -435.470 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.164 local terms energy: -149.835830 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -534.967351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.199267 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.317 local terms energy: -141.705495 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -527.404646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.404646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.063616 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -149.533 Base-Backbone interact. energy: 0.050 local terms energy: -118.707843 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -517.598755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.598755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.038107 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -143.412 Base-Backbone interact. energy: 1.671 local terms energy: -121.016886 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -497.460330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.460330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956015 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -144.634 Base-Backbone interact. energy: 0.465 local terms energy: -122.841508 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -38.942 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -612.783040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.783040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.901636 (E_RNA) where: Base-Base interactions energy: -449.224 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.000 local terms energy: -164.519680 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -602.507156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.910022 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.003 local terms energy: -169.778001 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -49.209 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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -608.078680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433868 (E_RNA) where: Base-Base interactions energy: -448.476 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.001 local terms energy: -159.956325 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -587.633588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742695 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.000 local terms energy: -150.678731 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.436 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -583.995899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267685 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.001 local terms energy: -150.583253 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -556.777581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.953318 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.252 local terms energy: -140.868983 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -538.385562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.385562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.122515 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -154.928 Base-Backbone interact. energy: 0.482 local terms energy: -129.680870 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -520.282603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.282603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885964 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.133 local terms energy: -132.980175 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -528.299508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774989 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.870 local terms energy: -152.530941 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 1.475 (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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -492.322367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.322367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.588145 (E_RNA) where: Base-Base interactions energy: -374.250 where: short stacking energy: -147.840 Base-Backbone interact. energy: 6.763 local terms energy: -126.101406 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -615.676573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.676573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.003127 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -177.383 Base-Backbone interact. energy: -0.001 local terms energy: -172.273310 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -52.809 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -612.473135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.473135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.051272 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.002 local terms energy: -168.783315 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.659 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.862988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600657 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -171.344 Base-Backbone interact. energy: 0.343 local terms energy: -158.505373 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -600.206968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.910453 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.122 local terms energy: -162.867926 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -50.291 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -585.725363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.725363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940236 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.001 local terms energy: -155.344184 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.439 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: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -564.398747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519850 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.355 local terms energy: -147.962195 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -528.304621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.304621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.670941 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -141.336 Base-Backbone interact. energy: 1.468 local terms energy: -136.062607 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -38.036 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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -517.529481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.529481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278237 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -149.558 Base-Backbone interact. energy: 2.995 local terms energy: -132.315085 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -517.694880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.694880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.077664 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.452 local terms energy: -114.264808 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -42.327 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: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -448.724853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.724853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.463819 (E_RNA) where: Base-Base interactions energy: -338.707 where: short stacking energy: -127.328 Base-Backbone interact. energy: -1.201 local terms energy: -112.556313 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -35.595 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -614.141656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.141656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.536580 (E_RNA) where: Base-Base interactions energy: -448.407 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.001 local terms energy: -166.129130 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -606.651489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.651489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685631 (E_RNA) where: Base-Base interactions energy: -450.625 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.007 local terms energy: -156.053860 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -603.495735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.495735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846397 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.000 local terms energy: -166.219503 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.663 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -594.732428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039420 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.730530 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -586.254418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.254418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.305291 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.008 local terms energy: -148.363815 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -47.001 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: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -562.923089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662071 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -156.385 Base-Backbone interact. energy: 0.997 local terms energy: -155.166777 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -44.198 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -524.553001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.553001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.063385 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -144.872 Base-Backbone interact. energy: 1.278 local terms energy: -132.216131 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -526.863524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.863524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.645914 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.203 local terms energy: -132.121841 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -38.897 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: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -512.030704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.030704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.585770 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -142.448 Base-Backbone interact. energy: 2.294 local terms energy: -126.218278 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -487.750217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.750217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.509798 (E_RNA) where: Base-Base interactions energy: -354.922 where: short stacking energy: -130.286 Base-Backbone interact. energy: 0.968 local terms energy: -138.555934 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -613.943348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.943348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.042563 (E_RNA) where: Base-Base interactions energy: -445.675 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.002 local terms energy: -168.366007 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.130001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.130001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.623108 (E_RNA) where: Base-Base interactions energy: -440.817 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.005 local terms energy: -164.801350 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -50.744 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -595.049271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518828 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.093 local terms energy: -160.609501 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -600.371458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.371458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608936 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.000 local terms energy: -157.838793 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.684 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -583.571139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.571139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.795247 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.041 local terms energy: -160.093312 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -557.234122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832869 (E_RNA) where: Base-Base interactions energy: -408.210 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.962 local terms energy: -148.660599 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -43.997 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: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -526.982054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.982054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.060129 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.327 local terms energy: -136.599869 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -526.703907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.703907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.330750 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.508 local terms energy: -136.420262 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -40.769 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -510.685866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.685866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.169375 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.651 local terms energy: -119.224615 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -38.780 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -489.844974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.844974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.075402 (E_RNA) where: Base-Base interactions energy: -365.280 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.103 local terms energy: -125.691833 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -617.132402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.132402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.560048 (E_RNA) where: Base-Base interactions energy: -447.867 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.000 local terms energy: -169.692655 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -53.521 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -611.234386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.234386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.720319 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.001 local terms energy: -167.782139 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -595.546297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924328 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.575 local terms energy: -154.780324 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.742 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -590.830203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.830203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038566 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.032 local terms energy: -153.199469 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -591.072845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.441090 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.330 local terms energy: -160.153100 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -564.092292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253555 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -150.449 Base-Backbone interact. energy: -1.361 local terms energy: -150.629861 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -45.262 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -531.522915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.522915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.215772 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.524 local terms energy: -129.606577 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -40.861 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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -518.596760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.596760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.375363 (E_RNA) where: Base-Base interactions energy: -382.837 where: short stacking energy: -137.556 Base-Backbone interact. energy: 0.056 local terms energy: -136.594412 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -37.338 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -510.054564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.054564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.571694 (E_RNA) where: Base-Base interactions energy: -389.262 where: short stacking energy: -141.182 Base-Backbone interact. energy: 0.911 local terms energy: -122.282354 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -507.540136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.540136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766443 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.261 local terms energy: -131.898912 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -622.826092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.826092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.253851 (E_RNA) where: Base-Base interactions energy: -452.703 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.288 local terms energy: -170.262552 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.206 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -610.680311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.680311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929608 (E_RNA) where: Base-Base interactions energy: -446.689 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.330 local terms energy: -163.910204 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -592.424323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.973147 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.002 local terms energy: -166.423560 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -595.484239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.484239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.819647 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.239 local terms energy: -159.401608 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.654 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -588.351319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575720 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.158 local terms energy: -165.589281 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -574.405515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801918 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.295 local terms energy: -147.009879 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -45.223 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: 143 Temperature: 1.200000 Total energy: -529.531909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.531909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764971 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.508 local terms energy: -123.583751 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -38.602 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -507.455515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.455515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789653 (E_RNA) where: Base-Base interactions energy: -381.266 where: short stacking energy: -142.525 Base-Backbone interact. energy: 6.014 local terms energy: -136.555460 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -487.457377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.457377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.622967 (E_RNA) where: Base-Base interactions energy: -356.566 where: short stacking energy: -130.417 Base-Backbone interact. energy: -0.714 local terms energy: -131.342789 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -514.329833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.329833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.177017 (E_RNA) where: Base-Base interactions energy: -386.372 where: short stacking energy: -148.068 Base-Backbone interact. energy: 0.506 local terms energy: -129.310603 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -619.138410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.138410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.286521 (E_RNA) where: Base-Base interactions energy: -454.106 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.156 local terms energy: -165.024273 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -51.300 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -604.503103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.503103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720409 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.167 local terms energy: -158.424467 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -602.623249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.623249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920022 (E_RNA) where: Base-Base interactions energy: -441.499 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.014 local terms energy: -161.406830 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -587.190719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459807 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.283 local terms energy: -149.985346 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -590.896590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969397 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.001 local terms energy: -153.075893 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -565.616838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807118 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -164.027 Base-Backbone interact. energy: 2.847 local terms energy: -142.363649 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -518.732039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.732039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384507 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -141.418 Base-Backbone interact. energy: 0.065 local terms energy: -130.973365 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -519.015401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.921920 (E_RNA) where: Base-Base interactions energy: -384.212 where: short stacking energy: -146.328 Base-Backbone interact. energy: -1.316 local terms energy: -136.393677 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -533.211927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.211927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.609939 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.138 local terms energy: -138.397986 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -477.838674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.838674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.280176 (E_RNA) where: Base-Base interactions energy: -355.230 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.178 local terms energy: -123.872225 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -37.216 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -615.393354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.393354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.706138 (E_RNA) where: Base-Base interactions energy: -447.369 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.001 local terms energy: -168.336929 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.355 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -600.330002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417613 (E_RNA) where: Base-Base interactions energy: -447.578 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.006 local terms energy: -152.833558 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -598.877193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943333 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.001 local terms energy: -155.763723 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.266 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -595.668896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.668896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017741 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.002 local terms energy: -156.455154 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.606 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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -579.232716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594931 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.002 local terms energy: -153.024011 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -549.583465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203537 (E_RNA) where: Base-Base interactions energy: -403.526 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.370 local terms energy: -146.307710 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -45.344 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -525.726636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.726636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.847269 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.437 local terms energy: -136.547597 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -526.635121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.635121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.331704 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -147.211 Base-Backbone interact. energy: 5.419 local terms energy: -140.290956 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -511.842246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.842246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063689 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.145 local terms energy: -137.122423 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -464.562531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.562531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.255808 (E_RNA) where: Base-Base interactions energy: -345.122 where: short stacking energy: -138.413 Base-Backbone interact. energy: 1.166 local terms energy: -123.299949 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -610.480664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.480664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566321 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.122 local terms energy: -165.427057 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.925 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -610.891970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.891970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.096542 (E_RNA) where: Base-Base interactions energy: -449.720 where: short stacking energy: -176.768 Base-Backbone interact. energy: -0.771 local terms energy: -160.693598 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -606.884447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.884447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.123999 (E_RNA) where: Base-Base interactions energy: -449.728 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.002 local terms energy: -158.595137 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -596.360160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.360160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811032 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.003 local terms energy: -160.835076 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -583.380100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987572 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.246 local terms energy: -158.999682 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -561.223445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.223445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.467811 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.623 local terms energy: -134.902745 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -42.061 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -525.920939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.920939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.286952 (E_RNA) where: Base-Base interactions energy: -393.654 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.394 local terms energy: -139.507454 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -526.471276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.471276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.058454 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -157.346 Base-Backbone interact. energy: 0.215 local terms energy: -132.420240 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -469.327575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.327575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.656346 (E_RNA) where: Base-Base interactions energy: -347.458 where: short stacking energy: -135.713 Base-Backbone interact. energy: 0.107 local terms energy: -124.305507 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -498.715449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.715449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.310796 (E_RNA) where: Base-Base interactions energy: -370.519 where: short stacking energy: -146.184 Base-Backbone interact. energy: -1.142 local terms energy: -128.649744 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.903796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.073138 (E_RNA) where: Base-Base interactions energy: -437.202 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.006 local terms energy: -172.865385 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -608.099540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164635 (E_RNA) where: Base-Base interactions energy: -450.842 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.197 local terms energy: -158.232804 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -606.693206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955662 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.165 local terms energy: -165.643524 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -589.241186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.241186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.398287 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.367 local terms energy: -152.820882 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.320 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -581.845594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.085326 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.001 local terms energy: -150.735884 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -560.737344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.737344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.991754 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.150 local terms energy: -145.503759 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -526.798370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.798370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.477984 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -144.422 Base-Backbone interact. energy: 1.035 local terms energy: -136.262136 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -526.279358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.279358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.756492 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.424 local terms energy: -132.636750 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -41.818 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: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -487.754880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.754880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.448704 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -136.524 Base-Backbone interact. energy: 1.371 local terms energy: -124.789554 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -491.974633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.974633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.644110 (E_RNA) where: Base-Base interactions energy: -355.376 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.310 local terms energy: -138.957959 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -612.192820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.192820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.324240 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.001 local terms energy: -167.054613 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -604.655816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.655816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919785 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.008 local terms energy: -171.273666 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -52.982 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -601.628066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.909088 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.001 local terms energy: -164.405769 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -589.430151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506174 (E_RNA) where: Base-Base interactions energy: -444.653 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.002 local terms energy: -144.850957 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -577.340451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513714 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.001 local terms energy: -147.594906 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -557.007083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351332 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.758 local terms energy: -145.397664 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -545.204737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.204737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.467801 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -151.872 Base-Backbone interact. energy: 1.372 local terms energy: -136.306797 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.594 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -518.735400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.735400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.121177 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -145.214 Base-Backbone interact. energy: 1.928 local terms energy: -134.751907 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -488.727721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.727721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.522390 (E_RNA) where: Base-Base interactions energy: -367.349 where: short stacking energy: -137.390 Base-Backbone interact. energy: 0.956 local terms energy: -125.129310 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 2.795 (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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -476.310924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.310924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.694473 (E_RNA) where: Base-Base interactions energy: -353.408 where: short stacking energy: -135.795 Base-Backbone interact. energy: 0.674 local terms energy: -126.960956 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 3.384 (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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -609.498795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.498795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.688126 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.002 local terms energy: -166.785839 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -602.012776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265800 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.009 local terms energy: -153.415374 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -608.004043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.004043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.286885 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.001 local terms energy: -162.131179 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -588.020810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.020810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485669 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.239 local terms energy: -158.011808 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.219 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -577.689533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.689533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.925450 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.002 local terms energy: -153.592935 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -534.826055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.826055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.498180 (E_RNA) where: Base-Base interactions energy: -397.242 where: short stacking energy: -148.332 Base-Backbone interact. energy: 5.334 local terms energy: -143.590016 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -556.264190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038198 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.457 local terms energy: -150.067060 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -45.987 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -508.134886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.560764 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -139.979 Base-Backbone interact. energy: 0.060 local terms energy: -126.837773 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 4.426 (S_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: 149 Temperature: 1.300000 Total energy: -504.728787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.728787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.657733 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.793 local terms energy: -118.403144 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -36.485 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -479.888212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.888212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.969030 (E_RNA) where: Base-Base interactions energy: -352.993 where: short stacking energy: -138.870 Base-Backbone interact. energy: 0.483 local terms energy: -130.459550 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -39.358 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: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -612.214481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.214481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.222036 (E_RNA) where: Base-Base interactions energy: -451.415 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.041 local terms energy: -160.765507 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -617.897062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.897062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.316166 (E_RNA) where: Base-Base interactions energy: -448.969 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.001 local terms energy: -169.345923 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -608.189570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349456 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.280 local terms energy: -164.266125 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -589.066958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457225 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.558 local terms energy: -149.804581 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -583.540599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740897 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.001 local terms energy: -157.270659 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.777 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -534.229886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.229886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.718510 (E_RNA) where: Base-Base interactions energy: -397.646 where: short stacking energy: -151.328 Base-Backbone interact. energy: 0.280 local terms energy: -137.352682 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -523.113238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.113238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.803299 (E_RNA) where: Base-Base interactions energy: -383.507 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.675 local terms energy: -139.620660 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -551.248304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.554385 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.301 local terms energy: -142.486822 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -489.601867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.601867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.046158 (E_RNA) where: Base-Base interactions energy: -351.166 where: short stacking energy: -134.211 Base-Backbone interact. energy: 2.676 local terms energy: -145.555957 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -38.732 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -491.063048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.063048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.216396 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -143.917 Base-Backbone interact. energy: -1.016 local terms energy: -124.822993 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 2.153 (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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -614.409348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.409348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553942 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -175.029 Base-Backbone interact. energy: -0.002 local terms energy: -167.861641 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -51.114 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -609.356737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556965 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.006 local terms energy: -167.717037 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -608.055833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.055833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.416288 (E_RNA) where: Base-Base interactions energy: -449.259 where: short stacking energy: -176.261 Base-Backbone interact. energy: -0.001 local terms energy: -159.155872 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -589.978350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.978350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246230 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.005 local terms energy: -159.706511 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -580.791844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957385 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.168 local terms energy: -151.518244 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.382 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -549.605571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.239149 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -143.255 Base-Backbone interact. energy: 1.013 local terms energy: -141.970256 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -538.098344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.609772 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.417 local terms energy: -134.683259 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.543 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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -548.266651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.266651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579047 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.008 local terms energy: -135.679810 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -480.934442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.934442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.910243 (E_RNA) where: Base-Base interactions energy: -351.314 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.130 local terms energy: -130.465654 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -498.655297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.655297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.415448 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -141.692 Base-Backbone interact. energy: 5.361 local terms energy: -123.879670 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -616.402585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.402585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.709548 (E_RNA) where: Base-Base interactions energy: -447.392 where: short stacking energy: -173.864 Base-Backbone interact. energy: -0.007 local terms energy: -169.310537 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -52.464 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: 152 Temperature: 0.950000 Total energy: -607.251193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.251193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.129713 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.024 local terms energy: -172.116039 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -51.409 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: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -590.809882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008762 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.003 local terms energy: -156.979451 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.286 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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -595.637051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.637051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853956 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.027759 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.585 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -570.025606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.025606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556020 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -151.268 Base-Backbone interact. energy: 0.182 local terms energy: -157.313192 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -575.010543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.010543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341492 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -149.172877 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -563.011564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.011564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.335751 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.003 local terms energy: -144.641331 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -49.716 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -523.211649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.211649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.597008 (E_RNA) where: Base-Base interactions energy: -387.697 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.602 local terms energy: -136.298842 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 1.385 (S_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: 152 Temperature: 1.300000 Total energy: -511.700930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.700930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.090071 (E_RNA) where: Base-Base interactions energy: -381.630 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.822 local terms energy: -129.637697 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -36.619 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -486.907936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.907936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.921848 (E_RNA) where: Base-Base interactions energy: -361.125 where: short stacking energy: -130.619 Base-Backbone interact. energy: -0.791 local terms energy: -126.005907 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -614.802881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.802881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.066770 (E_RNA) where: Base-Base interactions energy: -448.394 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.001 local terms energy: -167.105072 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -609.874568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.874568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.064664 (E_RNA) where: Base-Base interactions energy: -442.487 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.000 local terms energy: -167.576986 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.678 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -596.941237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.347906 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.002 local terms energy: -159.751005 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.425 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: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -599.832784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336767 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.004 local terms energy: -162.406622 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.421 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: 153 Temperature: 1.100000 Total energy: -562.975576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.975576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918338 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.320 local terms energy: -138.952284 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -575.420412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.819792 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.001 local terms energy: -146.554458 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -572.821292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205332 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -142.239050 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -533.255956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268605 (E_RNA) where: Base-Base interactions energy: -398.512 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.298 local terms energy: -135.458541 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -504.130280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.130280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.034703 (E_RNA) where: Base-Base interactions energy: -376.743 where: short stacking energy: -144.118 Base-Backbone interact. energy: 4.132 local terms energy: -134.423743 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -481.232770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.232770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.574363 (E_RNA) where: Base-Base interactions energy: -357.346 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.810 local terms energy: -129.418161 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -618.314009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.314009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.393414 (E_RNA) where: Base-Base interactions energy: -453.353 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.041 local terms energy: -164.999020 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.238 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -609.305391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.305391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.553617 (E_RNA) where: Base-Base interactions energy: -449.332 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.157 local terms energy: -160.064687 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -604.332539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.332539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695439 (E_RNA) where: Base-Base interactions energy: -444.409 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.285076 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -599.750146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.750146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388479 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.001 local terms energy: -161.296842 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.972 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: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -593.863623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920411 (E_RNA) where: Base-Base interactions energy: -441.871 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.179 local terms energy: -151.870231 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -543.038924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.038924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.719374 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -150.318 Base-Backbone interact. energy: 2.840 local terms energy: -137.137612 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -566.488188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.488188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921925 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.001 local terms energy: -131.060261 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -8.462 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -47.655 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -535.048075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.048075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.935851 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -157.380 Base-Backbone interact. energy: -1.027 local terms energy: -144.266159 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 5.888 (S_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: 154 Temperature: 1.300000 Total energy: -512.002109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.002109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.672283 (E_RNA) where: Base-Base interactions energy: -382.198 where: short stacking energy: -142.225 Base-Backbone interact. energy: 0.733 local terms energy: -132.207685 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -475.275407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.275407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.077388 (E_RNA) where: Base-Base interactions energy: -345.501 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.097 local terms energy: -131.479755 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 1.802 (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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -608.257143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.257143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509977 (E_RNA) where: Base-Base interactions energy: -445.407 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.001 local terms energy: -163.102295 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.470 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: 155 Temperature: 0.950000 Total energy: -596.502028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614381 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.006 local terms energy: -152.666623 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -594.248819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961602 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.001 local terms energy: -165.545329 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -51.409 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: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -595.766181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.766181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.066120 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.001 local terms energy: -165.276196 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.350 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -584.496732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.496732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669337 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.001 local terms energy: -148.447822 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -570.853772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162218 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.125 local terms energy: -138.164884 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -532.439040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.439040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188966 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -149.608 Base-Backbone interact. energy: 2.945 local terms energy: -131.596265 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -520.481251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.481251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954542 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.653 local terms energy: -140.789422 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -508.309306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.309306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.861076 (E_RNA) where: Base-Base interactions energy: -389.660 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.090 local terms energy: -119.111676 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -465.195180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.195180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.613773 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -137.020 Base-Backbone interact. energy: 1.442 local terms energy: -98.373384 where: bonds (distance) C4'-P energy: -3.481 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.963500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.963500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.198526 (E_RNA) where: Base-Base interactions energy: -446.315 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.001 local terms energy: -161.882184 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -50.067 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -594.077756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.309009 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.001 local terms energy: -156.295272 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -605.854436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.854436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918647 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -175.428 Base-Backbone interact. energy: -0.291 local terms energy: -166.674265 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -597.232372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.519331 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.002 local terms energy: -164.690674 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -588.415003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604001 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.041 local terms energy: -153.339064 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.856 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: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -578.914371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100890 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.372 local terms energy: -153.576839 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.604 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -530.083470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.083470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.412986 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -147.129 Base-Backbone interact. energy: -1.054 local terms energy: -140.268244 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -535.390460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.709349 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.406 local terms energy: -136.370252 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -41.738 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: 156 Temperature: 1.300000 Total energy: -504.570823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.686387 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -154.182 Base-Backbone interact. energy: 0.743 local terms energy: -124.486661 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -472.048746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.048746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.029983 (E_RNA) where: Base-Base interactions energy: -356.332 where: short stacking energy: -133.282 Base-Backbone interact. energy: 0.991 local terms energy: -117.688977 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -603.841767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.841767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416981 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.000 local terms energy: -158.743242 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -50.025 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: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -602.527178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.092655 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.041 local terms energy: -165.763832 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.674 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -592.491440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.958491 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -175.240 Base-Backbone interact. energy: -0.544 local terms energy: -150.352024 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -590.590682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.590682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912504 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.001 local terms energy: -159.324877 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.569 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -585.694163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421858 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.017 local terms energy: -157.838026 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -518.204576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.204576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.396191 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -137.367 Base-Backbone interact. energy: -1.343 local terms energy: -152.005867 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -568.214784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.581842 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.280 local terms energy: -146.965604 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -46.207 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -523.203696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.203696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952489 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -143.385 Base-Backbone interact. energy: 1.934 local terms energy: -133.502839 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -499.690172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.690172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.110924 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -138.984 Base-Backbone interact. energy: 2.996 local terms energy: -125.025856 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -34.411 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: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -498.404506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.404506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.847590 (E_RNA) where: Base-Base interactions energy: -374.156 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.132 local terms energy: -126.559213 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -607.625701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944248 (E_RNA) where: Base-Base interactions energy: -450.995 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.001 local terms energy: -156.948234 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -606.772840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.772840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.148295 (E_RNA) where: Base-Base interactions energy: -440.613 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.013 local terms energy: -166.522549 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.729 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: 158 Temperature: 1.000000 Total energy: -595.810478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.810478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.302352 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.223 local terms energy: -154.833244 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.836 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -583.948290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.948290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101600 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -163.809 Base-Backbone interact. energy: 0.055 local terms energy: -152.173570 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -538.491016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.491016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.821826 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -147.262 Base-Backbone interact. energy: 3.422 local terms energy: -139.317675 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -581.698264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.698264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220475 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.002 local terms energy: -163.427733 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -51.827 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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -569.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249470 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.004 local terms energy: -148.379151 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -512.304212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.304212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.173535 (E_RNA) where: Base-Base interactions energy: -380.179 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.135 local terms energy: -132.858999 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -497.511431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.511431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.612801 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -137.155 Base-Backbone interact. energy: 1.729 local terms energy: -125.912944 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -497.056908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.056908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.986177 (E_RNA) where: Base-Base interactions energy: -378.638 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.862 local terms energy: -118.486902 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -33.602 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -615.162954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.162954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256028 (E_RNA) where: Base-Base interactions energy: -450.342 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.001 local terms energy: -164.913596 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -51.351 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -606.071238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.071238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100359 (E_RNA) where: Base-Base interactions energy: -450.369 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.002 local terms energy: -155.728998 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -602.081184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154090 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.055 local terms energy: -167.785774 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -582.554681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.747158 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.005 local terms energy: -152.618845 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -528.071639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.071639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.964650 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -141.648 Base-Backbone interact. energy: 0.517 local terms energy: -136.013930 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -578.706801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052974 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.049 local terms energy: -143.765890 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -49.880 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -569.278154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.758567 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.718 local terms energy: -158.250808 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -501.443916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.443916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.218924 (E_RNA) where: Base-Base interactions energy: -375.690 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.023 local terms energy: -126.505931 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -37.962 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -492.064444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.064444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.345662 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -140.271 Base-Backbone interact. energy: 0.080 local terms energy: -123.066384 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -508.415565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.415565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.270076 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -151.464 Base-Backbone interact. energy: 0.590 local terms energy: -123.322029 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -628.349424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.349424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.428380 (E_RNA) where: Base-Base interactions energy: -457.012 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.000 local terms energy: -171.416076 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -606.808213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.808213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.881177 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.189 local terms energy: -163.225116 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -590.138838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304128 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.001 local terms energy: -154.474949 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -47.466 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -602.210367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.210367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.813500 (E_RNA) where: Base-Base interactions energy: -446.720 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.042 local terms energy: -156.052196 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.666 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -577.271911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770939 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.000 local terms energy: -153.361767 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.841 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -519.649499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.649499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.299638 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -143.403 Base-Backbone interact. energy: 2.965 local terms energy: -140.325209 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -39.084 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: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -571.240348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.657494 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.123 local terms energy: -143.981297 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -520.777913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.763337 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -140.128 Base-Backbone interact. energy: 0.153 local terms energy: -139.865876 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -505.048534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.762480 (E_RNA) where: Base-Base interactions energy: -375.056 where: short stacking energy: -145.727 Base-Backbone interact. energy: 0.612 local terms energy: -131.319083 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -36.053 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -480.021300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.021300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.880279 (E_RNA) where: Base-Base interactions energy: -372.023 where: short stacking energy: -133.817 Base-Backbone interact. energy: 1.659 local terms energy: -110.516510 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -37.086 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -619.838147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.838147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.120527 (E_RNA) where: Base-Base interactions energy: -451.142 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.000 local terms energy: -168.978415 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -604.174142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.384890 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.238 local terms energy: -159.028029 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.616 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -602.460754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.460754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623936 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.001 local terms energy: -164.515880 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -602.459851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.101285 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -179.060 Base-Backbone interact. energy: -0.721 local terms energy: -164.549744 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -586.233271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101633 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.006 local terms energy: -163.766025 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -583.521458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.842574 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.006 local terms energy: -152.842650 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -515.526482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.526482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.235827 (E_RNA) where: Base-Base interactions energy: -373.907 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.768 local terms energy: -143.561197 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -521.620424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.620424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.236603 (E_RNA) where: Base-Base interactions energy: -392.261 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.892 local terms energy: -129.083733 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -37.989 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -515.606469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.121774 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -142.527 Base-Backbone interact. energy: 1.844 local terms energy: -135.030516 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -503.344062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.344062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.672726 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -147.301 Base-Backbone interact. energy: 2.790 local terms energy: -111.809873 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -36.307 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: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -603.324923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507556 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.000 local terms energy: -163.161112 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -620.132087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.132087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.189546 (E_RNA) where: Base-Base interactions energy: -447.896 where: short stacking energy: -175.015 Base-Backbone interact. energy: -0.000 local terms energy: -172.293449 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -594.787846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886093 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.000 local terms energy: -158.695404 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -596.438088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.438088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.036805 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.004 local terms energy: -156.289181 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -588.849119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115167 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.003 local terms energy: -151.632553 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -574.200264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417036 (E_RNA) where: Base-Base interactions energy: -417.875 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.001 local terms energy: -156.540247 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.998 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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -531.116545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.116545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.737960 (E_RNA) where: Base-Base interactions energy: -399.521 where: short stacking energy: -148.498 Base-Backbone interact. energy: 2.985 local terms energy: -135.201995 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -509.894031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.894031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.837373 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -143.726 Base-Backbone interact. energy: 2.236 local terms energy: -140.798939 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 5.943 (S_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: 162 Temperature: 1.300000 Total energy: -507.009302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.009302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.625015 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -142.066 Base-Backbone interact. energy: 4.683 local terms energy: -144.033567 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -512.441941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.441941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.714168 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -137.942 Base-Backbone interact. energy: -1.160 local terms energy: -140.789962 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -37.460 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: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -607.347866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423419 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.291 local terms energy: -165.961120 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -598.489536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.489536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798037 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.279 local terms energy: -166.146758 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.238 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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -596.099317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349573 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -176.086 Base-Backbone interact. energy: -0.001 local terms energy: -160.958724 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.570 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -585.489129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610849 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.002 local terms energy: -146.409724 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -591.736851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924405 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.660 local terms energy: -151.552197 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -584.114523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303020 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.001 local terms energy: -150.590946 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -534.460272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.460272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.537920 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -148.200 Base-Backbone interact. energy: 1.207 local terms energy: -135.948901 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -485.100581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.100581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.440422 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.259 local terms energy: -123.765878 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -508.250319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.250319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098662 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -147.394 Base-Backbone interact. energy: -1.255 local terms energy: -121.080771 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -511.856478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.856478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.449606 (E_RNA) where: Base-Base interactions energy: -373.300 where: short stacking energy: -133.519 Base-Backbone interact. energy: 1.535 local terms energy: -141.683996 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -38.064 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -599.727043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.727043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942573 (E_RNA) where: Base-Base interactions energy: -448.662 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.009 local terms energy: -151.271741 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -604.898209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986134 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.422 local terms energy: -151.244308 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -593.255583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382891 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.291 local terms energy: -161.847492 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -592.719095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824075 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.003 local terms energy: -162.092260 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -588.221029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512128 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.156 local terms energy: -158.063005 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -586.792572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861871 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.000 local terms energy: -151.581405 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -535.001736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.001736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349447 (E_RNA) where: Base-Base interactions energy: -395.890 where: short stacking energy: -148.363 Base-Backbone interact. energy: 2.381 local terms energy: -141.840982 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -507.336929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.977947 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -151.946 Base-Backbone interact. energy: 1.118 local terms energy: -124.692365 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 3.641 (S_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: 164 Temperature: 1.300000 Total energy: -514.803351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.803351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.425993 (E_RNA) where: Base-Base interactions energy: -390.457 where: short stacking energy: -140.300 Base-Backbone interact. energy: 1.995 local terms energy: -126.964724 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -37.953 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -503.739682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.739682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.738898 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -137.376 Base-Backbone interact. energy: 1.639 local terms energy: -127.151729 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -610.952357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.952357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203016 (E_RNA) where: Base-Base interactions energy: -447.827 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.211 local terms energy: -163.164849 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -600.033385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238582 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.046 local terms energy: -165.533729 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -603.538229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.865667 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.158 local terms energy: -156.879305 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -600.263831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.263831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.829801 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.043 local terms energy: -167.850683 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -587.433955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.433955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682530 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.003 local terms energy: -161.633730 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -578.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161354 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.002 local terms energy: -159.262996 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.308 (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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -527.833289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.833289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.007844 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -145.690 Base-Backbone interact. energy: 2.003 local terms energy: -139.732565 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -528.755366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.755366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.984097 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.185 local terms energy: -132.693085 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -37.374 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -525.643826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.571808 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -152.512 Base-Backbone interact. energy: 2.579 local terms energy: -130.585515 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -35.479 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -507.836179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.836179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.702105 (E_RNA) where: Base-Base interactions energy: -381.572 where: short stacking energy: -141.134 Base-Backbone interact. energy: -1.064 local terms energy: -127.066377 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -606.448128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.448128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670316 (E_RNA) where: Base-Base interactions energy: -440.760 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.180 local terms energy: -165.730254 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -605.493262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.906639 (E_RNA) where: Base-Base interactions energy: -442.511 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.001 local terms energy: -163.394916 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -597.547396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853217 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.001 local terms energy: -163.682236 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.363 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -597.049347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316000 (E_RNA) where: Base-Base interactions energy: -434.165 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.001 local terms energy: -163.150174 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -588.265126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.265126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583359 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.238 local terms energy: -157.397285 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -49.630 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -576.992052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541550 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.628 local terms energy: -162.656496 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -538.764173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413697 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.257 local terms energy: -136.121558 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -43.327 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -517.813082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.813082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.150768 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -140.590 Base-Backbone interact. energy: 2.469 local terms energy: -147.316978 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -522.739831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.739831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.899328 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -145.826 Base-Backbone interact. energy: 0.663 local terms energy: -125.723204 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 3.159 (S_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: 166 Temperature: 1.350000 Total energy: -489.066297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.066297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.878868 (E_RNA) where: Base-Base interactions energy: -377.352 where: short stacking energy: -141.043 Base-Backbone interact. energy: -1.766 local terms energy: -110.761446 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -607.759579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.759579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.798216 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.009 local terms energy: -163.064228 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -609.591731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.591731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854627 (E_RNA) where: Base-Base interactions energy: -451.137 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.042 local terms energy: -158.675987 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.496 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -593.214419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.214419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755792 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.033 local terms energy: -160.854916 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -48.724 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -590.664517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416708 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.001 local terms energy: -154.490738 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -575.405158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.774437 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.026 local terms energy: -138.451471 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -573.794672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190144 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.091 local terms energy: -154.058047 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -532.633579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019328 (E_RNA) where: Base-Base interactions energy: -397.862 where: short stacking energy: -150.445 Base-Backbone interact. energy: 0.027 local terms energy: -135.184331 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -38.443 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -519.307806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.307806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.360540 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -147.257 Base-Backbone interact. energy: -1.215 local terms energy: -141.616407 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -500.792486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.792486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931088 (E_RNA) where: Base-Base interactions energy: -386.025 where: short stacking energy: -144.865 Base-Backbone interact. energy: 4.188 local terms energy: -123.385013 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -509.482176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.482176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843991 (E_RNA) where: Base-Base interactions energy: -381.905 where: short stacking energy: -140.078 Base-Backbone interact. energy: -1.157 local terms energy: -126.781913 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -37.679 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -612.028276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.113217 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -177.653 Base-Backbone interact. energy: -0.043 local terms energy: -165.334370 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -51.759 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -601.418797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576365 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.031 local terms energy: -162.890276 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -598.471457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.471457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776607 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.001 local terms energy: -161.332101 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.489 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -596.658277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.086948 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.000 local terms energy: -165.386362 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -50.059 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: 168 Temperature: 1.100000 Total energy: -582.736427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.736427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.834198 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.005 local terms energy: -154.023244 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -587.943666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266273 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.007 local terms energy: -159.016623 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.811 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: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -543.635039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.635039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186051 (E_RNA) where: Base-Base interactions energy: -397.423 where: short stacking energy: -152.430 Base-Backbone interact. energy: 0.373 local terms energy: -147.136958 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -524.466804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.466804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.153543 (E_RNA) where: Base-Base interactions energy: -390.769 where: short stacking energy: -150.817 Base-Backbone interact. energy: 0.026 local terms energy: -134.961882 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -524.087705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.087705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.150229 (E_RNA) where: Base-Base interactions energy: -401.321 where: short stacking energy: -148.182 Base-Backbone interact. energy: 3.567 local terms energy: -127.396327 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -483.911466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.911466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.939634 (E_RNA) where: Base-Base interactions energy: -364.765 where: short stacking energy: -129.864 Base-Backbone interact. energy: 0.219 local terms energy: -120.393977 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -610.928473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.928473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.084879 (E_RNA) where: Base-Base interactions energy: -455.942 where: short stacking energy: -177.512 Base-Backbone interact. energy: -0.000 local terms energy: -155.142775 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -606.802178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178500 (E_RNA) where: Base-Base interactions energy: -442.612 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.123 local terms energy: -164.444181 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -593.165948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330443 (E_RNA) where: Base-Base interactions energy: -433.085 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.063 local terms energy: -160.182703 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.807 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -583.356232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.682576 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.009 local terms energy: -156.703442 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.616 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -582.692492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083616 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.294 local terms energy: -149.976148 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.958 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: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -537.885380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.885380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.412239 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -151.409 Base-Backbone interact. energy: 1.771 local terms energy: -136.736741 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -40.812 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -563.709879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.709879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184618 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.699 local terms energy: -145.989072 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -536.527973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.527973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.520852 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -148.807 Base-Backbone interact. energy: 4.596 local terms energy: -141.501555 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -518.871181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.871181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.261224 (E_RNA) where: Base-Base interactions energy: -391.294 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.532 local terms energy: -127.434689 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -38.959 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -475.474820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.474820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.375499 (E_RNA) where: Base-Base interactions energy: -359.990 where: short stacking energy: -147.582 Base-Backbone interact. energy: 1.337 local terms energy: -127.151072 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -611.080804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.080804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.497030 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.003 local terms energy: -171.489919 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.935 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -609.921192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.921192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.319335 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -175.659 Base-Backbone interact. energy: -0.001 local terms energy: -169.273091 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -594.498508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665580 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.002 local terms energy: -157.117405 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -588.113943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265953 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.073 local terms energy: -155.114977 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -584.148726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.355407 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.279 local terms energy: -151.202660 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -543.962912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.962912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.397328 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -146.753 Base-Backbone interact. energy: 1.871 local terms energy: -145.258905 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -41.771 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -558.228643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.228643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624801 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.592 local terms energy: -132.444574 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -42.750 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -514.433967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.433967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.307283 (E_RNA) where: Base-Base interactions energy: -387.997 where: short stacking energy: -143.926 Base-Backbone interact. energy: 1.560 local terms energy: -128.871048 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -527.529157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.529157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.987506 (E_RNA) where: Base-Base interactions energy: -387.149 where: short stacking energy: -147.386 Base-Backbone interact. energy: 1.811 local terms energy: -143.648889 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 1.458 (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: 170 Temperature: 1.350000 Total energy: -496.164345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.164345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.410346 (E_RNA) where: Base-Base interactions energy: -370.986 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.174 local terms energy: -129.865695 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -606.428878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582990 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.413 local terms energy: -161.577323 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -51.265 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -606.340658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.340658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.361239 (E_RNA) where: Base-Base interactions energy: -441.092 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.239 local terms energy: -165.030603 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -51.723 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -603.680156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.680156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248604 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.000 local terms energy: -166.552727 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.950 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -588.650280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.796603 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.003 local terms energy: -155.073596 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -586.788303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060886 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.003 local terms energy: -155.808879 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -570.474990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880950 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.000 local terms energy: -146.989371 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -537.233999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.267960 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -153.479 Base-Backbone interact. energy: 0.590 local terms energy: -141.088570 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -529.876429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.324827 (E_RNA) where: Base-Base interactions energy: -387.769 where: short stacking energy: -144.173 Base-Backbone interact. energy: 4.073 local terms energy: -146.629000 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -505.003160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.003160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.472295 (E_RNA) where: Base-Base interactions energy: -382.948 where: short stacking energy: -143.128 Base-Backbone interact. energy: 3.280 local terms energy: -127.804103 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -35.865 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -492.505747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.505747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.074183 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.478 local terms energy: -125.541731 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -608.931745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.931745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.997478 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.002 local terms energy: -165.605807 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -602.953885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.953885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.410855 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -171.803 Base-Backbone interact. energy: 0.467 local terms energy: -166.752372 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.193 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -595.796054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.796054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167630 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.002 local terms energy: -158.935258 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -590.467340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645074 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.042 local terms energy: -148.621961 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -589.010962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252357 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.201 local terms energy: -155.973297 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.922 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -573.713329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.713329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988190 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.014 local terms energy: -138.916335 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -47.690 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: 172 Temperature: 1.200000 Total energy: -541.052444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.052444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.715051 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -151.817 Base-Backbone interact. energy: 0.184 local terms energy: -140.686571 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -41.403 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -525.311198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.311198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.104400 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -150.976 Base-Backbone interact. energy: 2.211 local terms energy: -134.156779 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -500.762733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.762733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.835041 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -148.390 Base-Backbone interact. energy: 0.795 local terms energy: -109.603446 where: bonds (distance) C4'-P energy: -2.918 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -35.209 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -504.424932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.538266 (E_RNA) where: Base-Base interactions energy: -380.959 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.085 local terms energy: -125.333887 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.229811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.229811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.533625 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.042 local terms energy: -169.105423 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -599.945758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.945758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207352 (E_RNA) where: Base-Base interactions energy: -451.697 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.333 local terms energy: -148.326803 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -598.062805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151161 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.239 local terms energy: -157.616060 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -603.609096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982869 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.003 local terms energy: -163.380275 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -588.674286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066904 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.000 local terms energy: -156.087066 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -538.739727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285988 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.219 local terms energy: -139.263144 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -581.528228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.528228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628649 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.251 local terms energy: -151.177549 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -532.560363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.560363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.048004 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -148.135 Base-Backbone interact. energy: 0.826 local terms energy: -138.969598 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -44.069 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -510.613795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.613795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430020 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.966 local terms energy: -126.844782 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -513.599156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.599156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650406 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -145.656 Base-Backbone interact. energy: 0.190 local terms energy: -143.802027 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -616.328839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.328839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.402169 (E_RNA) where: Base-Base interactions energy: -449.661 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.000 local terms energy: -166.741209 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -52.839 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: 174 Temperature: 0.950000 Total energy: -595.951224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.260503 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -176.091 Base-Backbone interact. energy: -0.165 local terms energy: -151.947869 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.562 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: 174 Temperature: 1.000000 Total energy: -606.130013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.130013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542768 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.886 local terms energy: -167.838235 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.845 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -587.233895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.358212 (E_RNA) where: Base-Base interactions energy: -432.116 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.028 local terms energy: -155.213503 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -49.644 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -584.624657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271735 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.591 local terms energy: -147.686071 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -536.659786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.659786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.038803 (E_RNA) where: Base-Base interactions energy: -397.595 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.475 local terms energy: -138.969033 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -561.541784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593464 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.576 local terms energy: -141.362657 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -524.456632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.456632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.935535 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -146.012 Base-Backbone interact. energy: 1.191 local terms energy: -133.787753 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -517.333037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.770912 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -147.687 Base-Backbone interact. energy: 2.826 local terms energy: -129.799280 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -509.139134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.676393 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -138.139 Base-Backbone interact. energy: 1.661 local terms energy: -139.301445 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -611.585022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.585022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.128400 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.002 local terms energy: -167.911041 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -602.373139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686934 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.002 local terms energy: -161.436199 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -607.388308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.504970 (E_RNA) where: Base-Base interactions energy: -448.753 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.000 local terms energy: -158.751339 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -581.812742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.812742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.203242 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.165 local terms energy: -145.957435 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -579.268865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.400497 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.042 local terms energy: -151.735342 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -582.286128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911030 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.007 local terms energy: -151.149030 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -46.275 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -531.625089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.625089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.095521 (E_RNA) where: Base-Base interactions energy: -392.391 where: short stacking energy: -148.727 Base-Backbone interact. energy: 2.246 local terms energy: -141.950347 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -40.462 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -533.615033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.615033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.067643 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.307 local terms energy: -125.570006 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -522.417204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.417204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.507164 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.588 local terms energy: -143.883873 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -522.584250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.584250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.885913 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -146.480 Base-Backbone interact. energy: 2.004 local terms energy: -132.861745 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.892 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -608.379811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.840385 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.042 local terms energy: -161.430446 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -604.829707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.829707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.026916 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.158 local terms energy: -157.072569 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -594.637602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.637602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.820189 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.578 local terms energy: -152.333617 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -581.898970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088473 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.003 local terms energy: -154.826200 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.824 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -580.334470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.334470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493300 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.002 local terms energy: -151.691258 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -577.119156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.556597 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.066 local terms energy: -154.884679 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -46.506 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -531.358495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.384091 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -155.211 Base-Backbone interact. energy: 2.913 local terms energy: -136.521763 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -514.834580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.316454 (E_RNA) where: Base-Base interactions energy: -379.028 where: short stacking energy: -140.451 Base-Backbone interact. energy: 7.474 local terms energy: -143.762173 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -504.977415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.977415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.849032 (E_RNA) where: Base-Base interactions energy: -376.136 where: short stacking energy: -139.459 Base-Backbone interact. energy: -1.712 local terms energy: -129.000989 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 1.872 (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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -521.533155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.533155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.587112 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -156.661 Base-Backbone interact. energy: 2.682 local terms energy: -130.424781 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -606.679119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.679119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.143102 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.000 local terms energy: -159.423098 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -601.414718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.414718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619822 (E_RNA) where: Base-Base interactions energy: -444.372 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.001 local terms energy: -157.246709 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -51.049 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -595.473554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.965219 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.004 local terms energy: -167.174389 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -592.098207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347489 (E_RNA) where: Base-Base interactions energy: -437.996 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.000 local terms energy: -154.351296 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.706 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: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -577.548537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.448822 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.087 local terms energy: -145.663402 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -535.009244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692926 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -150.020 Base-Backbone interact. energy: 2.016 local terms energy: -142.193114 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -575.308516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.494876 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.001 local terms energy: -155.428380 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -517.508704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.508704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.262335 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -149.081 Base-Backbone interact. energy: 2.886 local terms energy: -123.784951 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -518.485218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.485218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.719957 (E_RNA) where: Base-Base interactions energy: -385.077 where: short stacking energy: -150.635 Base-Backbone interact. energy: 2.932 local terms energy: -136.575055 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -514.630488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.630488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.739787 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -143.795 Base-Backbone interact. energy: 0.297 local terms energy: -139.532976 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -40.139 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -619.637241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.637241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.967196 (E_RNA) where: Base-Base interactions energy: -448.921 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.156 local terms energy: -170.890216 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.117862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417633 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.001 local terms energy: -153.831115 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -47.818 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -597.808387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.808387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.343159 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.002 local terms energy: -158.615934 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.795 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -584.102799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220630 (E_RNA) where: Base-Base interactions energy: -426.393 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.004 local terms energy: -157.823859 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -549.710723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549784 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -156.599 Base-Backbone interact. energy: -1.239 local terms energy: -129.971794 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -569.579780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626732 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.164 local terms energy: -154.119558 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.745 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -575.144284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733729 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.007 local terms energy: -150.907176 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -514.214694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.214694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.082513 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -144.916 Base-Backbone interact. energy: 1.838 local terms energy: -123.577405 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -508.877522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.850436 (E_RNA) where: Base-Base interactions energy: -393.476 where: short stacking energy: -150.314 Base-Backbone interact. energy: 0.571 local terms energy: -116.945199 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -513.199225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.199225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.579394 (E_RNA) where: Base-Base interactions energy: -380.613 where: short stacking energy: -151.546 Base-Backbone interact. energy: 3.526 local terms energy: -136.492167 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -615.474909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.474909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.713789 (E_RNA) where: Base-Base interactions energy: -448.821 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.001 local terms energy: -168.683708 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -601.940813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.940813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057261 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.005 local terms energy: -157.273765 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -600.416808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668059 (E_RNA) where: Base-Base interactions energy: -448.933 where: short stacking energy: -176.789 Base-Backbone interact. energy: -0.123 local terms energy: -151.612171 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.611 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: 179 Temperature: 1.050000 Total energy: -549.298857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.298857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149712 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -157.249 Base-Backbone interact. energy: 1.605 local terms energy: -151.706107 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -587.805093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.805093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962970 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.243 local terms energy: -153.353355 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -578.607489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.607489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.335356 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.293 local terms energy: -148.092325 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -567.740144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151518 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.001 local terms energy: -146.288274 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -527.562781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.562781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.321337 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -141.798 Base-Backbone interact. energy: 3.376 local terms energy: -140.207813 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -40.827 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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -525.859559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.859559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.258857 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -142.263 Base-Backbone interact. energy: 1.222 local terms energy: -139.264910 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -518.764425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.764425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.127759 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -155.726 Base-Backbone interact. energy: 8.019 local terms energy: -126.358046 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -38.912 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.246519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.246519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.794561 (E_RNA) where: Base-Base interactions energy: -449.719 where: short stacking energy: -176.608 Base-Backbone interact. energy: -0.285 local terms energy: -160.187801 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.548 (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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -605.043938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.043938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.084645 (E_RNA) where: Base-Base interactions energy: -447.622 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.461461 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -606.462341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.462341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532875 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.013 local terms energy: -164.586894 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -550.815115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.815115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872406 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -153.225 Base-Backbone interact. energy: 0.104 local terms energy: -148.044795 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -593.051624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.051624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230758 (E_RNA) where: Base-Base interactions energy: -430.964 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.042 local terms energy: -162.224285 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -589.488615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682703 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.000 local terms energy: -162.414283 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.672 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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -567.401858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747036 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.003 local terms energy: -139.581429 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.833 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -530.611598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.897135 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -147.728 Base-Backbone interact. energy: 3.277 local terms energy: -138.806164 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -523.817304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.385141 (E_RNA) where: Base-Base interactions energy: -388.804 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.116 local terms energy: -135.465857 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -512.767619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.767619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.674943 (E_RNA) where: Base-Base interactions energy: -375.896 where: short stacking energy: -134.295 Base-Backbone interact. energy: -0.386 local terms energy: -137.392909 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -610.007486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.007486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.130961 (E_RNA) where: Base-Base interactions energy: -443.703 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.007 local terms energy: -166.773933 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -604.326531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.326531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.597713 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -175.883 Base-Backbone interact. energy: -0.003 local terms energy: -156.823762 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -596.586324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.586324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.897538 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.003 local terms energy: -151.520922 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -48.324 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -592.553063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.061634 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.001 local terms energy: -160.683850 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.825 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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -543.681757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.681757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856304 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.989 local terms energy: -138.711925 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -575.249620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299024 (E_RNA) where: Base-Base interactions energy: -435.369 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.002 local terms energy: -139.928285 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.999 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -574.110113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.748309 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.001 local terms energy: -144.723631 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -510.997183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.997183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959758 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -142.185 Base-Backbone interact. energy: 0.150 local terms energy: -124.841780 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -39.068 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -513.640482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.298955 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -145.017 Base-Backbone interact. energy: 2.478 local terms energy: -130.551855 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -522.588397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.588397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.944018 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -148.433 Base-Backbone interact. energy: 6.038 local terms energy: -133.637033 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -42.403 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -611.861300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.861300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.006156 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.002 local terms energy: -170.076891 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -608.185595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.185595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.481694 (E_RNA) where: Base-Base interactions energy: -438.297 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.211 local terms energy: -169.974242 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.238 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -588.312504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647166 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.006 local terms energy: -152.329045 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -50.073 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -601.836658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.836658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.008180 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.001 local terms energy: -161.787285 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -586.183177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635914 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.000 local terms energy: -157.193808 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.800 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -543.337382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.892446 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -150.153 Base-Backbone interact. energy: -2.027 local terms energy: -142.659670 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -576.606886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.892137 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.050 local terms energy: -150.402856 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.906 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -530.161951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.161951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346145 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -149.157 Base-Backbone interact. energy: 4.800 local terms energy: -140.437115 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -507.055384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.055384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.486139 (E_RNA) where: Base-Base interactions energy: -382.173 where: short stacking energy: -144.305 Base-Backbone interact. energy: 3.637 local terms energy: -128.949370 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -41.417 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -517.962535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.962535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.974001 (E_RNA) where: Base-Base interactions energy: -386.558 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.281 local terms energy: -132.135175 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -616.751198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.751198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.072259 (E_RNA) where: Base-Base interactions energy: -449.897 where: short stacking energy: -176.391 Base-Backbone interact. energy: -0.001 local terms energy: -167.174555 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.908 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -601.528504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.528504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050723 (E_RNA) where: Base-Base interactions energy: -436.251 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.000 local terms energy: -165.799367 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -48.820 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -601.316432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429614 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.001 local terms energy: -160.900566 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -592.019590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.288472 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.001 local terms energy: -153.532907 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -588.102024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.243631 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.002 local terms energy: -149.556439 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -591.570830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647272 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.002 local terms energy: -152.657851 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -539.650598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.650598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.392981 (E_RNA) where: Base-Base interactions energy: -402.189 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.496 local terms energy: -138.255358 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -515.833844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.833844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.037556 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -147.911 Base-Backbone interact. energy: 2.156 local terms energy: -122.801027 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -532.181329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.181329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117723 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.143 local terms energy: -138.081671 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -36.614 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -489.567036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.567036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.737959 (E_RNA) where: Base-Base interactions energy: -374.342 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.349 local terms energy: -116.047563 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.699 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -611.940405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.119734 (E_RNA) where: Base-Base interactions energy: -450.255 where: short stacking energy: -178.228 Base-Backbone interact. energy: -0.413 local terms energy: -161.452204 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -608.426565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.594293 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.001 local terms energy: -164.728974 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -606.887100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.098833 (E_RNA) where: Base-Base interactions energy: -448.941 where: short stacking energy: -177.041 Base-Backbone interact. energy: -0.123 local terms energy: -158.035702 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -600.380474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896064 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.122 local terms energy: -161.298067 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -584.507230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.998409 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.001 local terms energy: -158.817082 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -591.242061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.757978 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.001 local terms energy: -156.149065 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.484 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -531.094516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.843566 (E_RNA) where: Base-Base interactions energy: -393.517 where: short stacking energy: -149.046 Base-Backbone interact. energy: 0.154 local terms energy: -138.978532 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -525.422892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.422892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.696389 (E_RNA) where: Base-Base interactions energy: -401.072 where: short stacking energy: -149.943 Base-Backbone interact. energy: 2.571 local terms energy: -127.195869 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -521.394339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.394339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.581049 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -149.775 Base-Backbone interact. energy: 0.160 local terms energy: -123.109033 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -512.479199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.479199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.064294 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -146.571 Base-Backbone interact. energy: 0.163 local terms energy: -115.657259 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -610.276728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.276728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.644365 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.174 local terms energy: -164.954504 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -605.830731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416343 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.159 local terms energy: -167.619799 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -605.476446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619941 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.025 local terms energy: -164.105517 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -589.544480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568062 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.242 local terms energy: -154.037226 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -51.117 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -593.403530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600448 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.001 local terms energy: -159.649783 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -51.250 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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -589.218961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.218961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441204 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.002 local terms energy: -157.937864 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -528.048704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.048704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.395535 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -149.404 Base-Backbone interact. energy: 2.213 local terms energy: -134.270149 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -40.089 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -525.657442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.289906 (E_RNA) where: Base-Base interactions energy: -385.271 where: short stacking energy: -144.952 Base-Backbone interact. energy: 0.062 local terms energy: -141.080277 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -513.659649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.659649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.306110 (E_RNA) where: Base-Base interactions energy: -380.892 where: short stacking energy: -145.199 Base-Backbone interact. energy: -0.612 local terms energy: -132.801425 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -527.212962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.212962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770265 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -144.963 Base-Backbone interact. energy: 2.216 local terms energy: -138.421508 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -617.972485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.972485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.127331 (E_RNA) where: Base-Base interactions energy: -457.818 where: short stacking energy: -177.247 Base-Backbone interact. energy: -0.000 local terms energy: -160.309447 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.894 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -602.673981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.673981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.780105 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.000 local terms energy: -163.777961 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -589.725261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.842408 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.004 local terms energy: -155.959488 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -599.673954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.834270 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.123 local terms energy: -157.324884 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -577.190127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439921 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.000 local terms energy: -148.670483 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -582.398120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.567552 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.009 local terms energy: -158.304479 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -535.304524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.304524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.998515 (E_RNA) where: Base-Base interactions energy: -396.162 where: short stacking energy: -151.029 Base-Backbone interact. energy: 1.440 local terms energy: -142.276770 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -40.980 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -510.708509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.708509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148980 (E_RNA) where: Base-Base interactions energy: -396.585 where: short stacking energy: -151.313 Base-Backbone interact. energy: 0.442 local terms energy: -115.005953 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -519.556795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.556795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.692231 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -144.029 Base-Backbone interact. energy: 1.781 local terms energy: -139.084731 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 1.135 (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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -533.567639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.567639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.470066 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.492 local terms energy: -146.960186 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -611.141029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.141029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.424517 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.000 local terms energy: -169.407005 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -49.403 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -602.123056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349937 (E_RNA) where: Base-Base interactions energy: -444.114 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.001 local terms energy: -158.235370 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -594.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470747 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.000 local terms energy: -155.153219 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -600.238700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272070 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.222 local terms energy: -160.913750 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.568619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679621 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.001 local terms energy: -151.515986 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -579.703535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.043061 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.003 local terms energy: -153.716955 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.593 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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -532.162296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.162296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.319421 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.323 local terms energy: -135.358218 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -510.899565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.899565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.745486 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -146.751 Base-Backbone interact. energy: 0.833 local terms energy: -125.061798 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -534.575299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.178481 (E_RNA) where: Base-Base interactions energy: -403.487 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.284 local terms energy: -131.407326 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -525.234693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.234693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.060448 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.639 local terms energy: -135.612283 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -38.260 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: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -613.552977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.552977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.680851 (E_RNA) where: Base-Base interactions energy: -448.816 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.048 local terms energy: -164.816589 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -52.275 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -607.193694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.193694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.402740 (E_RNA) where: Base-Base interactions energy: -444.166 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.001 local terms energy: -163.423013 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.468282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.854931 (E_RNA) where: Base-Base interactions energy: -439.367 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.289 local terms energy: -158.199023 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.689 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -590.599389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147079 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.010 local terms energy: -157.497876 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.990 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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -594.049360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304639 (E_RNA) where: Base-Base interactions energy: -436.146 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.287 local terms energy: -157.871017 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.511 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -572.030854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491557 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.001 local terms energy: -147.124808 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -512.194081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.956295 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -147.495 Base-Backbone interact. energy: 0.163 local terms energy: -127.436582 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -40.205 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -537.719855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.719855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.821595 (E_RNA) where: Base-Base interactions energy: -392.793 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.357 local terms energy: -145.671740 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -528.283663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.283663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.022266 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -148.947 Base-Backbone interact. energy: 0.841 local terms energy: -132.846841 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -512.891952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.891952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.884593 (E_RNA) where: Base-Base interactions energy: -386.059 where: short stacking energy: -151.053 Base-Backbone interact. energy: 0.355 local terms energy: -129.179968 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -613.150135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.150135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335470 (E_RNA) where: Base-Base interactions energy: -443.910 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.000 local terms energy: -169.425242 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -609.532005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.532005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.891778 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.000 local terms energy: -169.911806 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -601.303808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475293 (E_RNA) where: Base-Base interactions energy: -453.738 where: short stacking energy: -176.179 Base-Backbone interact. energy: -0.001 local terms energy: -147.736647 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.324 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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -592.605994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941111 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.002 local terms energy: -166.543006 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.664 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: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -587.311439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789504 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.001 local terms energy: -150.797416 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -576.374510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.374510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425893 (E_RNA) where: Base-Base interactions energy: -442.420 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.280 local terms energy: -133.725614 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -544.748379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.748379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.094001 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -154.242 Base-Backbone interact. energy: 1.509 local terms energy: -134.087773 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -534.543727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.543727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995166 (E_RNA) where: Base-Base interactions energy: -397.610 where: short stacking energy: -147.153 Base-Backbone interact. energy: 2.700 local terms energy: -141.084794 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -512.351592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.351592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.904202 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -146.871 Base-Backbone interact. energy: 1.051 local terms energy: -127.578593 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -39.721 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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -523.911460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.911460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.026315 (E_RNA) where: Base-Base interactions energy: -379.644 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.562 local terms energy: -144.820067 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -613.236545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.236545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.622987 (E_RNA) where: Base-Base interactions energy: -446.847 where: short stacking energy: -176.528 Base-Backbone interact. energy: -0.240 local terms energy: -166.536521 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -615.451146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.451146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.540955 (E_RNA) where: Base-Base interactions energy: -454.619 where: short stacking energy: -176.696 Base-Backbone interact. energy: -0.240 local terms energy: -160.681390 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -597.189712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.189712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339934 (E_RNA) where: Base-Base interactions energy: -445.690 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.082 local terms energy: -151.568036 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -47.872 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: 190 Temperature: 1.050000 Total energy: -601.112641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269000 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.001 local terms energy: -164.322746 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -585.430955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.452078 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.044 local terms energy: -154.564374 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.470 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -580.436861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864378 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.008 local terms energy: -147.556712 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -522.329971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.329971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.538630 (E_RNA) where: Base-Base interactions energy: -388.378 where: short stacking energy: -146.274 Base-Backbone interact. energy: 1.843 local terms energy: -136.003224 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -529.365655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.365655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.199993 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -145.897 Base-Backbone interact. energy: 0.054 local terms energy: -131.105945 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -532.474668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.320225 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.216 local terms energy: -140.761772 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -524.374321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.374321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.168836 (E_RNA) where: Base-Base interactions energy: -393.699 where: short stacking energy: -142.666 Base-Backbone interact. energy: -1.080 local terms energy: -130.389820 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -609.198273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.198273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.394821 (E_RNA) where: Base-Base interactions energy: -448.594 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.000 local terms energy: -160.800331 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -607.897177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.897177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087323 (E_RNA) where: Base-Base interactions energy: -445.979 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.001 local terms energy: -162.106778 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -594.212687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467562 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.173 local terms energy: -161.291685 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -52.022 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -600.535670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685107 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.000 local terms energy: -165.095850 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -586.633134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.284835 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.499222 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -573.606030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786662 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.239 local terms energy: -144.109412 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -523.915918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.662116 (E_RNA) where: Base-Base interactions energy: -390.159 where: short stacking energy: -147.419 Base-Backbone interact. energy: 2.944 local terms energy: -138.447872 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 1.746 (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: 191 Temperature: 1.250000 Total energy: -530.218108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.218108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003913 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -152.454 Base-Backbone interact. energy: 0.212 local terms energy: -133.562386 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -499.380212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.633838 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -137.370 Base-Backbone interact. energy: 0.556 local terms energy: -130.591877 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -489.549012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.549012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.185686 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -140.285 Base-Backbone interact. energy: 0.443 local terms energy: -125.310815 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -613.042197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.042197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.234467 (E_RNA) where: Base-Base interactions energy: -446.797 where: short stacking energy: -178.505 Base-Backbone interact. energy: -0.002 local terms energy: -166.435474 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.257 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -618.127354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.127354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.248507 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.239 local terms energy: -170.971272 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -596.123150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180512 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.042 local terms energy: -152.683070 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -600.840865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064324 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.003 local terms energy: -165.782416 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -47.396 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -588.400563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760725 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.428 local terms energy: -155.228340 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -592.202631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.202631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.450632 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.159 local terms energy: -157.916596 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -533.047945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.047945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.011045 (E_RNA) where: Base-Base interactions energy: -389.112 where: short stacking energy: -148.251 Base-Backbone interact. energy: 0.668 local terms energy: -145.567444 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -41.170 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: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -500.174569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.174569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.451298 (E_RNA) where: Base-Base interactions energy: -372.967 where: short stacking energy: -140.549 Base-Backbone interact. energy: 3.139 local terms energy: -132.623116 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -513.436285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.436285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.838733 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -149.410 Base-Backbone interact. energy: 1.701 local terms energy: -124.129834 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -502.168150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.168150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.346765 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -131.613 Base-Backbone interact. energy: -1.136 local terms energy: -136.224995 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -38.349 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: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.721822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.721822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.842329 (E_RNA) where: Base-Base interactions energy: -450.680 where: short stacking energy: -175.078 Base-Backbone interact. energy: -0.198 local terms energy: -159.964125 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -611.487371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.487371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.587060 (E_RNA) where: Base-Base interactions energy: -438.720 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.000 local terms energy: -172.866878 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -604.669480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.917991 (E_RNA) where: Base-Base interactions energy: -447.622 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.000 local terms energy: -157.629126 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -588.353996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.353996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547129 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.000 local terms energy: -157.792625 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -588.966282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254310 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.030 local terms energy: -149.827136 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -586.420947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.420947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.668088 (E_RNA) where: Base-Base interactions energy: -431.198 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.042 local terms energy: -155.428340 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -532.093994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.093994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.208592 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -154.279 Base-Backbone interact. energy: 3.040 local terms energy: -140.971898 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -504.897884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.897884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.664621 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.663 local terms energy: -130.024332 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -38.133 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: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -511.704804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.704804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.241902 (E_RNA) where: Base-Base interactions energy: -385.540 where: short stacking energy: -138.765 Base-Backbone interact. energy: 1.666 local terms energy: -131.368065 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 3.537 (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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -509.507317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.507317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.971945 (E_RNA) where: Base-Base interactions energy: -378.635 where: short stacking energy: -143.856 Base-Backbone interact. energy: -0.879 local terms energy: -132.458601 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -604.995503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.995503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179807 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.000 local terms energy: -162.936093 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -48.623 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -602.280581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.484465 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.394 local terms energy: -160.497379 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -50.325 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -603.009115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251827 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.042 local terms energy: -160.979412 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -592.622876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.622876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816085 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.003 local terms energy: -160.898622 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -576.464487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.714167 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.041 local terms energy: -152.473649 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -574.572214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.972734 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.218 local terms energy: -143.256520 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -522.126406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.126406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858207 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -141.316 Base-Backbone interact. energy: 0.389 local terms energy: -136.594897 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -37.656 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -518.992722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.992722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709175 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -149.077 Base-Backbone interact. energy: 0.567 local terms energy: -132.221134 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -520.766334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.766334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.419318 (E_RNA) where: Base-Base interactions energy: -380.374 where: short stacking energy: -143.870 Base-Backbone interact. energy: -1.097 local terms energy: -142.948584 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -509.298766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.298766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.793809 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -138.655 Base-Backbone interact. energy: 1.149 local terms energy: -135.102278 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.171 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -623.902631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.902631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.939549 (E_RNA) where: Base-Base interactions energy: -451.066 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.000 local terms energy: -172.873597 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -608.029449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.029449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.147785 (E_RNA) where: Base-Base interactions energy: -447.986 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.001 local terms energy: -160.161321 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -619.412363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.412363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.756599 (E_RNA) where: Base-Base interactions energy: -448.391 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.000 local terms energy: -171.364799 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -596.439004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666346 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.239 local terms energy: -157.239381 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -592.656750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.656750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.009970 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.707 local terms energy: -157.452938 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -576.729223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826171 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.037 local terms energy: -153.128089 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -527.432270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.606924 (E_RNA) where: Base-Base interactions energy: -381.361 where: short stacking energy: -143.291 Base-Backbone interact. energy: 0.226 local terms energy: -147.471272 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -41.976 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -526.262708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.262708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.912753 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -155.122 Base-Backbone interact. energy: 0.556 local terms energy: -132.837642 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -41.801 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -524.458707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.458707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.905621 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.265 local terms energy: -131.830229 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -500.804182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.804182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.679027 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -143.128 Base-Backbone interact. energy: 0.147 local terms energy: -128.787162 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.699213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.699213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883725 (E_RNA) where: Base-Base interactions energy: -449.270 where: short stacking energy: -176.034 Base-Backbone interact. energy: -0.001 local terms energy: -161.321423 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -605.354686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.654659 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.001 local terms energy: -162.237261 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -47.337 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: 196 Temperature: 1.000000 Total energy: -601.101199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.176259 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.126 local terms energy: -155.479564 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -586.750592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.750592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.816436 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.001 local terms energy: -157.721405 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -589.659147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847295 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.001 local terms energy: -165.829284 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -587.071670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242252 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -156.279904 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -542.995396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.995396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.383639 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.934 local terms energy: -139.100170 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -37.936 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -532.145590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.145590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.012010 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -147.450 Base-Backbone interact. energy: -1.031 local terms energy: -135.080178 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -39.562 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -522.628280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.628280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.686410 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -142.045 Base-Backbone interact. energy: 0.346 local terms energy: -142.261757 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -503.846685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.846685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.508302 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -138.875 Base-Backbone interact. energy: 5.059 local terms energy: -132.572372 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 1.662 (S_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: 197 Temperature: 0.900000 Total energy: -609.508843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.508843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.672978 (E_RNA) where: Base-Base interactions energy: -453.893 where: short stacking energy: -175.835 Base-Backbone interact. energy: -0.012 local terms energy: -155.780052 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -605.564981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.564981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.829621 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.000 local terms energy: -164.072504 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.269 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -592.021915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.021915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.450995 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.007 local terms energy: -156.150002 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.964 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -603.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.027595 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.011 local terms energy: -166.927782 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -584.565276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761709 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.001 local terms energy: -148.117397 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -547.522862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.522862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870997 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -160.447 Base-Backbone interact. energy: -1.211 local terms energy: -131.096047 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -41.935 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -573.028300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.349745 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.236 local terms energy: -147.109897 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.680 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: 197 Temperature: 1.250000 Total energy: -527.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.919888 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -141.103 Base-Backbone interact. energy: -0.552 local terms energy: -137.636681 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.630 (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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -521.940929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.607328 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -154.059 Base-Backbone interact. energy: -1.456 local terms energy: -124.702669 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -511.044247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.044247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.691811 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -145.503 Base-Backbone interact. energy: 4.094 local terms energy: -130.665438 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -612.945917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.945917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.095628 (E_RNA) where: Base-Base interactions energy: -446.984 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.002 local terms energy: -166.109129 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.901 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -610.563076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869810 (E_RNA) where: Base-Base interactions energy: -449.002 where: short stacking energy: -178.776 Base-Backbone interact. energy: -0.165 local terms energy: -162.572343 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -599.843424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253737 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.005 local terms energy: -162.568037 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -587.797455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067475 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.001 local terms energy: -161.281794 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.588 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -580.174818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.174818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.529930 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.007 local terms energy: -145.067346 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -540.584540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946728 (E_RNA) where: Base-Base interactions energy: -407.745 where: short stacking energy: -156.922 Base-Backbone interact. energy: 2.386 local terms energy: -135.587243 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -573.931334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625989 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.003 local terms energy: -150.221139 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -512.935013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.935013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.759335 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.849 local terms energy: -115.451725 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -520.975234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414383 (E_RNA) where: Base-Base interactions energy: -387.137 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.946 local terms energy: -133.330755 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -500.813907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.813907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771851 (E_RNA) where: Base-Base interactions energy: -378.014 where: short stacking energy: -137.498 Base-Backbone interact. energy: 0.134 local terms energy: -123.891960 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -613.328673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.328673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.579462 (E_RNA) where: Base-Base interactions energy: -453.387 where: short stacking energy: -176.422 Base-Backbone interact. energy: -0.124 local terms energy: -160.068429 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -607.687626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.687626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.991494 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.003 local terms energy: -164.806485 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.910 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: 199 Temperature: 1.000000 Total energy: -600.147468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537990 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.158 local terms energy: -162.083938 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -593.292140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.562410 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.156 local terms energy: -155.702076 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.381 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -590.296525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.296525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572716 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.001 local terms energy: -152.033855 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -578.268369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.656334 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.010 local terms energy: -143.540785 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -520.141612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.141612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.585107 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -146.133 Base-Backbone interact. energy: 0.954 local terms energy: -133.403058 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -522.488586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.488586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339388 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -143.308 Base-Backbone interact. energy: -0.231 local terms energy: -138.752655 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -42.467 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -521.259518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.259518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.013804 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -147.462 Base-Backbone interact. energy: 0.839 local terms energy: -118.789396 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -515.321246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.321246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.928085 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -143.564 Base-Backbone interact. energy: 0.303 local terms energy: -123.134388 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -42.409 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: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -617.613444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.613444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.773566 (E_RNA) where: Base-Base interactions energy: -450.663 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.002 local terms energy: -167.109074 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.582 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: 200 Temperature: 0.950000 Total energy: -596.870483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.870483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217479 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.001 local terms energy: -154.463037 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -597.153471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282639 (E_RNA) where: Base-Base interactions energy: -446.626 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.290 local terms energy: -150.366821 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -589.828362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.828362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276943 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.122 local terms energy: -158.906578 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -584.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611806 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.412 local terms energy: -153.043083 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.127 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -581.466178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603090 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.041 local terms energy: -140.287313 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -537.247464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.247464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.036677 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -149.315 Base-Backbone interact. energy: 0.306 local terms energy: -143.674725 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -39.215 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -514.791479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.791479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.345700 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -142.951 Base-Backbone interact. energy: 1.984 local terms energy: -126.846823 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -40.307 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -533.434504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.434504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564005 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -144.966 Base-Backbone interact. energy: 1.179 local terms energy: -130.273715 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -39.637 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -507.849629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.838017 (E_RNA) where: Base-Base interactions energy: -387.767 where: short stacking energy: -141.221 Base-Backbone interact. energy: 4.174 local terms energy: -125.244636 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.988 (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: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -620.296282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.296282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.686366 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.000 local terms energy: -176.801857 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -602.499548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.499548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511207 (E_RNA) where: Base-Base interactions energy: -440.746 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.003 local terms energy: -161.762296 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -603.355490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.355490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776157 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.001 local terms energy: -167.720381 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.151 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.410280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599194 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.157 local terms energy: -155.065385 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.588 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -594.314881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.314881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807226 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.002 local terms energy: -158.289442 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -48.149 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -577.827937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.827937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479768 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.846 local terms energy: -151.036817 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.130 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -539.041320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.327813 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -151.240 Base-Backbone interact. energy: 3.303 local terms energy: -135.752442 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -539.357057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.357057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948079 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.450 local terms energy: -131.875615 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -512.221303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.221303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093485 (E_RNA) where: Base-Base interactions energy: -371.611 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.594 local terms energy: -140.889137 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -38.718 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -486.152277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.152277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.941241 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -137.930 Base-Backbone interact. energy: 2.672 local terms energy: -130.467328 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 5.789 (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: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.518720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.518720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.697579 (E_RNA) where: Base-Base interactions energy: -445.305 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.001 local terms energy: -168.390969 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -50.963 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: -603.323710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.323710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450400 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.002 local terms energy: -158.147708 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.675 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -602.111439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.446151 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -176.503 Base-Backbone interact. energy: -0.157 local terms energy: -154.297617 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.670 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -603.240954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.436190 (E_RNA) where: Base-Base interactions energy: -440.293 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.070 local terms energy: -163.073131 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.908 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -599.248391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.696202 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.163 local terms energy: -170.442916 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -575.450760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693393 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.000 local terms energy: -141.387205 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -546.396614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037063 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -151.259 Base-Backbone interact. energy: -1.491 local terms energy: -147.008134 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -37.911 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -527.918876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.262528 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.835 local terms energy: -128.863998 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -508.314103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.314103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490388 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.259 local terms energy: -135.694535 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 2.176 (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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -478.646959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.646959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.022532 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -136.346 Base-Backbone interact. energy: -1.627 local terms energy: -119.252526 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 2.376 (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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.402579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.469464 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.001 local terms energy: -161.059884 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -51.650 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: 203 Temperature: 0.950000 Total energy: -605.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.074515 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -169.079580 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -591.867159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927684 (E_RNA) where: Base-Base interactions energy: -436.431 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.186 local terms energy: -155.310841 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -598.301123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.301123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958892 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.216 local terms energy: -160.401426 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -573.775068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.775068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.933000 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.016 local terms energy: -151.234294 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -546.033623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.464685 (E_RNA) where: Base-Base interactions energy: -396.461 where: short stacking energy: -150.416 Base-Backbone interact. energy: -1.228 local terms energy: -150.775960 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 2.431 (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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -569.974269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492583 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.009 local terms energy: -154.289795 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -531.730812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.730812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828538 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -152.989 Base-Backbone interact. energy: 1.871 local terms energy: -136.332578 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -516.057704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.057704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.989168 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.595 local terms energy: -134.412829 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -510.168699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.168699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.697804 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -146.242 Base-Backbone interact. energy: 2.472 local terms energy: -119.261130 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -614.205895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.205895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.466683 (E_RNA) where: Base-Base interactions energy: -450.352 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.075 local terms energy: -164.039409 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -609.442216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.966491 (E_RNA) where: Base-Base interactions energy: -447.993 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.001 local terms energy: -161.972795 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -52.699 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.661411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.941453 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -156.956053 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -592.831950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.184913 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.001 local terms energy: -154.001813 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -544.997504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.673669 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -144.945 Base-Backbone interact. energy: 0.818 local terms energy: -143.412570 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -41.959 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -578.682635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000106 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.002 local terms energy: -149.893141 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -570.762554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.010255 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.009 local terms energy: -148.125442 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -538.252156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.252156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219079 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -153.886 Base-Backbone interact. energy: -1.088 local terms energy: -146.359759 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 1.967 (S_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: 204 Temperature: 1.300000 Total energy: -496.366287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.366287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.753498 (E_RNA) where: Base-Base interactions energy: -365.227 where: short stacking energy: -133.752 Base-Backbone interact. energy: -1.060 local terms energy: -132.467181 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -493.437297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.437297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.183445 (E_RNA) where: Base-Base interactions energy: -379.252 where: short stacking energy: -133.862 Base-Backbone interact. energy: 1.191 local terms energy: -116.123061 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -36.035 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: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -612.409766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.409766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.476430 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.000 local terms energy: -166.500545 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -49.910 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: 205 Temperature: 0.950000 Total energy: -609.870515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986314 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.041 local terms energy: -165.530644 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -51.665 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -595.518686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.518686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622069 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.000 local terms energy: -157.398616 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.184 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -588.292575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567028 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.002 local terms energy: -149.505704 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.527 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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -544.609600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.609600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.020523 (E_RNA) where: Base-Base interactions energy: -404.009 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.132 local terms energy: -140.879694 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -42.115 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -568.460633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.460633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762261 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.211 local terms energy: -152.087538 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.672 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: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -562.198506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020139 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.178 local terms energy: -156.500189 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -524.687837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.687837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.320849 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.126 local terms energy: -137.468379 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -498.708310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.708310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.174131 (E_RNA) where: Base-Base interactions energy: -373.690 where: short stacking energy: -137.358 Base-Backbone interact. energy: -1.742 local terms energy: -124.742823 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -479.498509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.498509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.652659 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -135.193 Base-Backbone interact. energy: 0.957 local terms energy: -110.589193 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -611.671851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.671851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.884783 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.001 local terms energy: -165.843102 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -609.859359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.859359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.988421 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.001 local terms energy: -163.233419 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -592.203558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.203558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509502 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.000 local terms energy: -148.775943 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -50.368 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: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -585.234100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323273 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.002 local terms energy: -151.362139 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -587.148391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.148391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.411292 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.041 local terms energy: -156.398352 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -48.881 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -529.868924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.868924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.279218 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.261 local terms energy: -135.384124 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -519.492660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.492660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.144270 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -141.869 Base-Backbone interact. energy: 0.332 local terms energy: -133.423230 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -556.590640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.590640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.706001 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.041 local terms energy: -131.970967 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -504.721670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.721670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.502671 (E_RNA) where: Base-Base interactions energy: -378.312 where: short stacking energy: -143.576 Base-Backbone interact. energy: -1.416 local terms energy: -126.531671 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -9.931 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -498.868977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.868977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435982 (E_RNA) where: Base-Base interactions energy: -376.302 where: short stacking energy: -140.540 Base-Backbone interact. energy: 0.063 local terms energy: -124.196120 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -609.829727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.829727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.980078 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.006 local terms energy: -165.161607 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.306 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -606.985518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.985518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225073 (E_RNA) where: Base-Base interactions energy: -447.520 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.001 local terms energy: -159.704690 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -606.734028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.734028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961325 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.000 local terms energy: -165.561405 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.919 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: 207 Temperature: 1.050000 Total energy: -592.146386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553282 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.003 local terms energy: -162.655161 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -578.204375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.204375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586674 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.016 local terms energy: -142.869915 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -46.733 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -543.807928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966868 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.804 local terms energy: -140.170749 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -541.523205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.523205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.019532 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -154.005 Base-Backbone interact. energy: 3.443 local terms energy: -139.304314 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -41.660 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -531.067988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.067988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.201401 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.395 local terms energy: -132.316817 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 1.133 (S_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: 207 Temperature: 1.300000 Total energy: -561.814036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069990 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.047 local terms energy: -142.389097 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -45.603 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -519.487932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.487932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.179171 (E_RNA) where: Base-Base interactions energy: -394.842 where: short stacking energy: -147.683 Base-Backbone interact. energy: 1.193 local terms energy: -126.530626 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -607.967330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.967330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.006389 (E_RNA) where: Base-Base interactions energy: -448.298 where: short stacking energy: -176.409 Base-Backbone interact. energy: -0.000 local terms energy: -159.707963 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -594.379380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476553 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.001 local terms energy: -153.075140 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.567 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -599.392984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.392984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.625066 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.011 local terms energy: -157.021172 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -599.275754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.275754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433098 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.000 local terms energy: -169.121787 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -51.004 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -576.129067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.439651 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.897 local terms energy: -147.721512 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -47.358 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -551.292435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.292435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.292887 (E_RNA) where: Base-Base interactions energy: -407.849 where: short stacking energy: -156.967 Base-Backbone interact. energy: 0.306 local terms energy: -144.749756 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -513.908080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.908080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.921790 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.034 local terms energy: -127.088880 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -538.757746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.757746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.832563 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.210 local terms energy: -142.156982 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -552.444008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.444008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.949980 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.589 local terms energy: -134.388117 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.529 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: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -501.378066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.378066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.746022 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -140.764 Base-Backbone interact. energy: 0.482 local terms energy: -117.428606 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -37.620 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: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -620.768756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.768756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.032565 (E_RNA) where: Base-Base interactions energy: -449.150 where: short stacking energy: -175.428 Base-Backbone interact. energy: -0.166 local terms energy: -171.716312 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -607.846588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.922133 (E_RNA) where: Base-Base interactions energy: -444.251 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.001 local terms energy: -163.670363 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -592.863953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.362137 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -166.816 Base-Backbone interact. energy: -1.165 local terms energy: -158.714119 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -596.689336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.093124 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.000 local terms energy: -155.669864 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.083 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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -578.123465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447034 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -170.677 Base-Backbone interact. energy: 0.327 local terms energy: -151.949136 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -551.961709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445018 (E_RNA) where: Base-Base interactions energy: -400.613 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.830 local terms energy: -151.002103 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -528.034247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.034247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.854844 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -156.522 Base-Backbone interact. energy: 2.356 local terms energy: -122.379079 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -554.424763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.424763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746548 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.594 local terms energy: -134.971432 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -521.846159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.846159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.243440 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -149.146 Base-Backbone interact. energy: 6.856 local terms energy: -128.987801 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -38.753 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -519.153404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954308 (E_RNA) where: Base-Base interactions energy: -385.974 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.445 local terms energy: -133.535900 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -39.436 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -610.970775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.970775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141070 (E_RNA) where: Base-Base interactions energy: -442.789 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.042 local terms energy: -168.310236 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.061 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: 210 Temperature: 0.950000 Total energy: -605.579712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.909268 (E_RNA) where: Base-Base interactions energy: -441.105 where: short stacking energy: -176.128 Base-Backbone interact. energy: -0.005 local terms energy: -164.799933 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.974 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -594.399971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.399971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055690 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.001 local terms energy: -166.717273 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.953 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -584.942850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273589 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.014 local terms energy: -157.191069 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -532.154126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.154126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.187825 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -149.307 Base-Backbone interact. energy: 0.589 local terms energy: -132.529477 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -588.368326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858489 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -166.530 Base-Backbone interact. energy: 0.765 local terms energy: -157.427206 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -577.510842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574495 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.003 local terms energy: -149.470030 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -520.402277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.402277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.204408 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -148.743 Base-Backbone interact. energy: 0.727 local terms energy: -133.830308 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.802 (S_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: 210 Temperature: 1.300000 Total energy: -506.813953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.813953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.791051 (E_RNA) where: Base-Base interactions energy: -376.407 where: short stacking energy: -137.491 Base-Backbone interact. energy: 0.258 local terms energy: -131.641462 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.977 (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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -501.077930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.077930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.700702 (E_RNA) where: Base-Base interactions energy: -371.181 where: short stacking energy: -128.108 Base-Backbone interact. energy: 0.631 local terms energy: -131.150409 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -615.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.590714 (E_RNA) where: Base-Base interactions energy: -446.523 where: short stacking energy: -174.098 Base-Backbone interact. energy: -0.156 local terms energy: -168.911993 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -611.032091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.032091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.412701 (E_RNA) where: Base-Base interactions energy: -441.977 where: short stacking energy: -176.542 Base-Backbone interact. energy: -0.211 local terms energy: -169.225154 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.158 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -599.908926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.908926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290079 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.156 local terms energy: -158.715077 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -579.985552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390547 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.106 local terms energy: -147.105257 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -48.774 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -533.042388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.486126 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -143.299 Base-Backbone interact. energy: 0.367 local terms energy: -138.332639 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -40.696 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -581.648716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.648716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943677 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.043 local terms energy: -156.368975 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -567.687035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853607 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.004 local terms energy: -149.745763 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -522.401345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.401345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.710472 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.556 local terms energy: -129.541870 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -519.753643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.753643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.584335 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.621 local terms energy: -127.670837 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -504.324601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.324601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.560123 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -144.002 Base-Backbone interact. energy: 0.429 local terms energy: -123.812144 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -616.885423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.885423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.167800 (E_RNA) where: Base-Base interactions energy: -450.336 where: short stacking energy: -177.352 Base-Backbone interact. energy: -0.238 local terms energy: -166.593787 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -52.755 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: 212 Temperature: 0.950000 Total energy: -598.663900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.663900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.963035 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.041 local terms energy: -155.541761 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.973 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -593.944939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093222 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.008 local terms energy: -162.094375 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -602.937664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.937664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.226061 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.000 local terms energy: -164.454241 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -596.234733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662842 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -166.828 Base-Backbone interact. energy: -1.162 local terms energy: -158.565194 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -539.737739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.737739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.049547 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -147.035 Base-Backbone interact. energy: 1.977 local terms energy: -141.893721 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -557.595726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.595726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.831025 (E_RNA) where: Base-Base interactions energy: -409.683 where: short stacking energy: -151.959 Base-Backbone interact. energy: 0.673 local terms energy: -148.820263 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -40.803 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -568.587242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095079 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.001 local terms energy: -156.347911 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -20.192 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: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -520.839899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.839899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.649237 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -136.645 Base-Backbone interact. energy: -0.090 local terms energy: -135.132608 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -504.597695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.597695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.123728 (E_RNA) where: Base-Base interactions energy: -378.706 where: short stacking energy: -139.840 Base-Backbone interact. energy: -0.250 local terms energy: -126.167869 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -615.345539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.345539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.535631 (E_RNA) where: Base-Base interactions energy: -447.633 where: short stacking energy: -175.910 Base-Backbone interact. energy: -0.042 local terms energy: -167.861225 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -604.628614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892032 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.001 local terms energy: -163.562000 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.375 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -593.514350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.514350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.564777 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.003 local terms energy: -151.271606 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -580.191565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.621444 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.042 local terms energy: -152.759176 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -588.162116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.162116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277905 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.001 local terms energy: -156.976557 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -47.340 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -543.457919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.676376 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -155.989 Base-Backbone interact. energy: 4.137 local terms energy: -136.418898 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -539.212799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.212799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.365237 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -152.346 Base-Backbone interact. energy: 0.010 local terms energy: -146.120411 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -530.612876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.567111 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.006 local terms energy: -140.647409 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -565.190220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.190220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307466 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.048 local terms energy: -148.499746 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -497.142522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.142522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.339104 (E_RNA) where: Base-Base interactions energy: -390.020 where: short stacking energy: -137.718 Base-Backbone interact. energy: 1.535 local terms energy: -108.854530 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -35.407 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -611.878836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.878836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.175304 (E_RNA) where: Base-Base interactions energy: -444.164 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.005 local terms energy: -168.006245 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -50.941 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -594.791624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.791624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.079387 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.002 local terms energy: -150.282867 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.875 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: 214 Temperature: 1.000000 Total energy: -587.364318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.724539 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -166.444 Base-Backbone interact. energy: 0.560 local terms energy: -149.964820 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -580.080486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.080486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456896 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.156 local terms energy: -143.168505 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -47.038 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -584.382442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644963 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.577 local terms energy: -158.689384 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.974 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -540.321789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.321789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.412804 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.780 local terms energy: -146.322288 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -537.528728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.528728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.960924 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.145 local terms energy: -136.454710 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -520.470135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.470135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.190830 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.721 local terms energy: -129.210825 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -516.748369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.748369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285561 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -144.575 Base-Backbone interact. energy: 2.945 local terms energy: -127.451554 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -41.420 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -555.956260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043264 (E_RNA) where: Base-Base interactions energy: -405.064 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.001 local terms energy: -150.978563 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -48.443 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: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -608.264373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.264373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766900 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.000 local terms energy: -168.137249 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.768 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: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -606.677594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.677594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.967951 (E_RNA) where: Base-Base interactions energy: -444.373 where: short stacking energy: -176.821 Base-Backbone interact. energy: -0.630 local terms energy: -161.964520 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -608.208235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858748 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.004 local terms energy: -164.070309 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -50.772 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -590.452334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.452334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596858 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.008 local terms energy: -146.585978 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -576.392864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618027 (E_RNA) where: Base-Base interactions energy: -431.819 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.000 local terms energy: -144.798420 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.516 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -543.060071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955445 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -149.292 Base-Backbone interact. energy: 1.140 local terms energy: -148.997446 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -40.913 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -538.574538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.574538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.471846 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.140 local terms energy: -142.197043 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -529.247948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.247948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.536432 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -152.382 Base-Backbone interact. energy: 2.634 local terms energy: -142.106853 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -521.418213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.418213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.265609 (E_RNA) where: Base-Base interactions energy: -389.501 where: short stacking energy: -143.384 Base-Backbone interact. energy: 0.923 local terms energy: -133.687998 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -548.584011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.584011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073571 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.001 local terms energy: -137.824396 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -617.916117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.916117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.387436 (E_RNA) where: Base-Base interactions energy: -450.865 where: short stacking energy: -178.182 Base-Backbone interact. energy: -0.574 local terms energy: -166.948139 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.895 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -601.003688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.003688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.653830 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.002 local terms energy: -165.048967 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -590.492724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603980 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -152.520541 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -599.813998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247843 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.534 local terms energy: -161.242660 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.281 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: 216 Temperature: 1.100000 Total energy: -549.317814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.879835 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.518 local terms energy: -135.869117 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -573.025617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.025617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519270 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.004 local terms energy: -149.029698 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -526.916553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.916553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.803369 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -144.398 Base-Backbone interact. energy: -0.713 local terms energy: -139.299397 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -38.666 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -539.717119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.717119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232666 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.725 local terms energy: -132.778857 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -546.310116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909995 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.001 local terms energy: -134.814244 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -504.004371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.004371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.845959 (E_RNA) where: Base-Base interactions energy: -364.608 where: short stacking energy: -136.552 Base-Backbone interact. energy: 4.150 local terms energy: -145.318526 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -609.344663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.344663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.548615 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.003 local terms energy: -167.594893 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -607.433698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.433698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.762545 (E_RNA) where: Base-Base interactions energy: -448.566 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.041 local terms energy: -159.155581 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -594.329624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.640099 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.239 local terms energy: -157.179467 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -589.403824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792050 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.218 local terms energy: -151.516026 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -546.850371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618530 (E_RNA) where: Base-Base interactions energy: -402.370 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.083 local terms energy: -145.166403 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -40.870 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -535.807902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.807902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.258940 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.113 local terms energy: -137.099193 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -570.863669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.863669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240290 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.002 local terms energy: -143.371617 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -568.914754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064255 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.131 local terms energy: -151.863793 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -517.551382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.551382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.274686 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.650 local terms energy: -121.274590 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -37.454 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -518.606762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.606762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445376 (E_RNA) where: Base-Base interactions energy: -382.773 where: short stacking energy: -142.120 Base-Backbone interact. energy: 0.715 local terms energy: -137.387633 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -608.982118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.982118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073481 (E_RNA) where: Base-Base interactions energy: -447.818 where: short stacking energy: -178.568 Base-Backbone interact. energy: -0.042 local terms energy: -161.214272 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -599.990611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653939 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.002 local terms energy: -165.542583 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -48.259 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -598.127806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426506 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.166 local terms energy: -160.942812 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.666 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -592.875218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.371511 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.001 local terms energy: -150.890738 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -550.615626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.615626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984011 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.006 local terms energy: -154.160879 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -40.961 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -558.881437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.881437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568971 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -147.507 Base-Backbone interact. energy: 1.994 local terms energy: -151.836316 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -565.799119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.218138 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.087 local terms energy: -141.677882 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -560.612284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.085783 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.003 local terms energy: -142.567593 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -524.695989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.695989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.301249 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -149.634 Base-Backbone interact. energy: 3.929 local terms energy: -132.970637 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -39.051 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -506.799355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.799355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.904794 (E_RNA) where: Base-Base interactions energy: -386.437 where: short stacking energy: -144.450 Base-Backbone interact. energy: 3.669 local terms energy: -125.136888 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -609.890567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.890567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.990739 (E_RNA) where: Base-Base interactions energy: -449.040 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.950224 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.145 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -610.221986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.221986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.223440 (E_RNA) where: Base-Base interactions energy: -453.683 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.240 local terms energy: -156.299935 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -594.635809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905156 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.009 local terms energy: -156.846348 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -595.408384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.735668 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.002 local terms energy: -153.163200 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.415 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -553.786752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.092743 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.053 local terms energy: -149.555835 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -586.789560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142858 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.003 local terms energy: -152.447687 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.485 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -526.314834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.314834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.683547 (E_RNA) where: Base-Base interactions energy: -392.391 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.318 local terms energy: -134.974429 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -560.736881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.802865 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.158 local terms energy: -140.664467 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -45.840 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: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -507.501326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.629838 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -140.425 Base-Backbone interact. energy: 0.456 local terms energy: -138.986526 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -41.022 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -507.601426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.601426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314716 (E_RNA) where: Base-Base interactions energy: -373.133 where: short stacking energy: -143.735 Base-Backbone interact. energy: 3.061 local terms energy: -139.242060 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.338880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.338880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705616 (E_RNA) where: Base-Base interactions energy: -451.119 where: short stacking energy: -175.364 Base-Backbone interact. energy: -0.477 local terms energy: -156.110078 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -600.708328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125993 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -175.738 Base-Backbone interact. energy: -0.335 local terms energy: -158.382391 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -596.592630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339854 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -163.534 Base-Backbone interact. energy: 0.125 local terms energy: -162.138901 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -50.800 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -589.635845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.925261 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.122 local terms energy: -158.034087 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.260 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -586.085301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.267386 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.005 local terms energy: -152.308907 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -545.048470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.697816 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -152.460 Base-Backbone interact. energy: 1.198 local terms energy: -143.602749 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -561.322853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.776668 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.001 local terms energy: -143.134102 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -46.873 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -549.476857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.476857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.045693 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.213 local terms energy: -151.107000 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -520.878480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.878480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998169 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -149.143 Base-Backbone interact. energy: 0.077 local terms energy: -129.770839 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -40.602 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -524.666926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.666926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.036176 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.307 local terms energy: -136.711380 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -41.474 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: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -612.047744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.047744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.376212 (E_RNA) where: Base-Base interactions energy: -446.231 where: short stacking energy: -175.257 Base-Backbone interact. energy: -0.004 local terms energy: -166.140901 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -51.682 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: 221 Temperature: 0.950000 Total energy: -597.970410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.970410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.211956 (E_RNA) where: Base-Base interactions energy: -449.730 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.002 local terms energy: -148.480094 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.357 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: 221 Temperature: 1.000000 Total energy: -596.991691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.288352 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.001 local terms energy: -166.691932 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -590.720049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.370903 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.583 local terms energy: -149.978203 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.770 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -588.673264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461403 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -155.985019 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.427 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -568.388838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.388838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587854 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.001 local terms energy: -148.757184 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -526.525774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.525774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109309 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -142.545 Base-Backbone interact. energy: 0.369 local terms energy: -132.831171 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -519.821831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.821831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.457289 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -145.548 Base-Backbone interact. energy: -1.478 local terms energy: -137.037071 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -509.559609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.559609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.113757 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.154 local terms energy: -126.613978 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -514.676965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.422631 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -147.717 Base-Backbone interact. energy: 1.392 local terms energy: -129.789230 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -38.711 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: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -610.965462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.965462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.024953 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.001 local terms energy: -170.937623 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -626.351741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.351741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.585771 (E_RNA) where: Base-Base interactions energy: -454.358 where: short stacking energy: -180.353 Base-Backbone interact. energy: -0.825 local terms energy: -171.402053 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -597.312250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.495996 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.002 local terms energy: -154.616750 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.042 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: 222 Temperature: 1.050000 Total energy: -597.047214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134242 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.001 local terms energy: -161.647798 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -581.243775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.243775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594092 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.122 local terms energy: -153.806748 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -574.247479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.247479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.400826 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.188 local terms energy: -151.614150 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -520.136749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.136749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.655490 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -152.618 Base-Backbone interact. energy: 1.405 local terms energy: -130.111044 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -39.048 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -509.941555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.941555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.808541 (E_RNA) where: Base-Base interactions energy: -383.665 where: short stacking energy: -145.126 Base-Backbone interact. energy: 1.238 local terms energy: -128.381289 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -40.108 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -514.183979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.183979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.027841 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -139.416 Base-Backbone interact. energy: 3.757 local terms energy: -133.064616 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -41.012 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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -506.113155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.416090 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -142.004 Base-Backbone interact. energy: 2.116 local terms energy: -123.757259 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.941204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.941204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188102 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -166.171388 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -600.562557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000247 (E_RNA) where: Base-Base interactions energy: -441.075 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.001 local terms energy: -162.399971 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -597.580072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.580072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856232 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.290 local terms energy: -160.625096 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -51.091 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: 223 Temperature: 1.050000 Total energy: -591.866462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.866462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.238905 (E_RNA) where: Base-Base interactions energy: -433.468 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.004 local terms energy: -158.766606 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.685 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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -588.990603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.990603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.418032 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.001 local terms energy: -160.735760 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -588.591739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730666 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.001 local terms energy: -160.485957 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -543.225261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.225261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.847094 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.209 local terms energy: -138.294734 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -510.137783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.137783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.555469 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -140.560 Base-Backbone interact. energy: 3.169 local terms energy: -128.021556 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -513.365313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.365313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.043954 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.109 local terms energy: -127.436870 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -498.933356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.816373 (E_RNA) where: Base-Base interactions energy: -361.401 where: short stacking energy: -137.604 Base-Backbone interact. energy: -1.195 local terms energy: -139.219965 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -618.172348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.172348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.252393 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.000 local terms energy: -176.513473 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.818 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: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.959825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.377554 (E_RNA) where: Base-Base interactions energy: -448.162 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.017 local terms energy: -158.676548 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -601.277255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452708 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.034 local terms energy: -159.713433 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.096469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277073 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.000 local terms energy: -158.786177 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.651 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -597.884331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058358 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.043 local terms energy: -162.349139 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -576.997209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257770 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -159.831 Base-Backbone interact. energy: 0.032 local terms energy: -156.557485 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -45.571 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: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -520.400438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.400438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.861222 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -147.981 Base-Backbone interact. energy: 7.212 local terms energy: -130.119713 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -531.887531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.887531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.658938 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -155.836 Base-Backbone interact. energy: 3.002 local terms energy: -129.189205 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -497.274931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.274931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281719 (E_RNA) where: Base-Base interactions energy: -370.299 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.416 local terms energy: -127.567111 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -497.643206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.643206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.722835 (E_RNA) where: Base-Base interactions energy: -367.046 where: short stacking energy: -133.236 Base-Backbone interact. energy: 1.334 local terms energy: -133.011229 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -607.165290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.165290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.409350 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.296 local terms energy: -169.310689 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -605.991400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.991400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472510 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.008 local terms energy: -166.114060 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -612.028354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.217337 (E_RNA) where: Base-Base interactions energy: -449.002 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.000 local terms energy: -163.215100 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -592.165158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342759 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.010 local terms energy: -162.467060 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -576.822123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.822123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057690 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.318 local terms energy: -151.570010 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -563.523939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.523939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740474 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.002 local terms energy: -127.323502 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -45.932 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -532.935806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.935806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.048418 (E_RNA) where: Base-Base interactions energy: -400.192 where: short stacking energy: -150.324 Base-Backbone interact. energy: 0.652 local terms energy: -136.684805 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -501.413784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.413784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.665586 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -139.264 Base-Backbone interact. energy: -0.480 local terms energy: -130.717507 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -524.637583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.637583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.772957 (E_RNA) where: Base-Base interactions energy: -388.397 where: short stacking energy: -141.840 Base-Backbone interact. energy: 0.140 local terms energy: -136.516101 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.292 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -518.420783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.420783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999909 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -140.933 Base-Backbone interact. energy: 1.298 local terms energy: -136.770046 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -36.967 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -621.114695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.114695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.317259 (E_RNA) where: Base-Base interactions energy: -454.478 where: short stacking energy: -179.220 Base-Backbone interact. energy: -0.001 local terms energy: -166.838887 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -52.565 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -599.617770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733785 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.005 local terms energy: -163.260130 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.116 (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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -597.910707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.910707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251576 (E_RNA) where: Base-Base interactions energy: -450.560 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.630 local terms energy: -147.061773 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -587.075768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554244 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.001 local terms energy: -160.819920 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.478 (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: 226 Temperature: 1.100000 Total energy: -588.382804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733429 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.042 local terms energy: -155.707339 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -579.415926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822113 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.162 local terms energy: -152.979829 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -533.031184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.031184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831702 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -148.115 Base-Backbone interact. energy: 1.329 local terms energy: -128.889148 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -514.025486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.025486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.893061 (E_RNA) where: Base-Base interactions energy: -392.328 where: short stacking energy: -148.596 Base-Backbone interact. energy: 5.829 local terms energy: -128.706134 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -507.265007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.265007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.542657 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.176 local terms energy: -128.890410 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -42.234 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: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -506.217008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.217008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.119462 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.423 local terms energy: -136.932741 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -39.844 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -614.965378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.965378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.030192 (E_RNA) where: Base-Base interactions energy: -452.620 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.074 local terms energy: -162.336031 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.026 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -601.991869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.158696 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.368 local terms energy: -162.270045 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -592.461036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673424 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.001 local terms energy: -151.073206 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.179 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -590.661538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155322 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.593 local terms energy: -157.283078 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -588.352877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776423 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.216 local terms energy: -155.470004 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -51.167 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -573.084730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.084730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263436 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.053 local terms energy: -141.670966 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -535.632806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.632806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.684548 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -140.062 Base-Backbone interact. energy: 0.214 local terms energy: -143.061581 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -501.012611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.012611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134889 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -145.172 Base-Backbone interact. energy: 4.058 local terms energy: -122.793790 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -489.888812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.888812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.826384 (E_RNA) where: Base-Base interactions energy: -360.155 where: short stacking energy: -128.345 Base-Backbone interact. energy: 0.591 local terms energy: -131.263113 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -489.720558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.720558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.570292 (E_RNA) where: Base-Base interactions energy: -356.495 where: short stacking energy: -134.433 Base-Backbone interact. energy: 1.732 local terms energy: -136.806449 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -38.341 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.007739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.007739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685391 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.041 local terms energy: -166.019015 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -612.065913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.065913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142242 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.002 local terms energy: -170.650173 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -595.962004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198258 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -173.900 Base-Backbone interact. energy: 0.250 local terms energy: -155.571549 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -588.309390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463331 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.002 local terms energy: -153.918389 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -589.374606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773793 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.025 local terms energy: -160.356394 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -584.606668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.842844 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.000 local terms energy: -148.060313 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -521.094825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.094825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.009162 (E_RNA) where: Base-Base interactions energy: -403.171 where: short stacking energy: -148.540 Base-Backbone interact. energy: 2.730 local terms energy: -124.365647 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -513.172635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.172635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.460535 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -144.643 Base-Backbone interact. energy: 0.536 local terms energy: -129.078254 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -481.399693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.399693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097958 (E_RNA) where: Base-Base interactions energy: -361.954 where: short stacking energy: -127.838 Base-Backbone interact. energy: 2.792 local terms energy: -124.936709 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 2.698 (S_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: 228 Temperature: 1.350000 Total energy: -478.486129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.486129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.375896 (E_RNA) where: Base-Base interactions energy: -362.642 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.747 local terms energy: -116.986481 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.865905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.077697 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -171.991 Base-Backbone interact. energy: 0.831 local terms energy: -164.776910 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -49.488 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -599.237054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634058 (E_RNA) where: Base-Base interactions energy: -446.299 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.006 local terms energy: -153.329063 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -600.092998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216601 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.004 local terms energy: -165.056134 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -589.776830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.776830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326624 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.002 local terms energy: -158.163633 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -599.332369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.332369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534879 (E_RNA) where: Base-Base interactions energy: -441.650 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.002 local terms energy: -157.882770 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -51.387 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -576.811898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.811898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192916 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.528 local terms energy: -151.891884 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.433 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -523.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.528409 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -153.132 Base-Backbone interact. energy: 2.111 local terms energy: -133.611487 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -505.931843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.931843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.557824 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -144.633 Base-Backbone interact. energy: -0.039 local terms energy: -120.152926 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -492.637448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152896 (E_RNA) where: Base-Base interactions energy: -363.759 where: short stacking energy: -136.731 Base-Backbone interact. energy: 2.435 local terms energy: -132.828958 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -476.132415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.761457 (E_RNA) where: Base-Base interactions energy: -370.494 where: short stacking energy: -139.019 Base-Backbone interact. energy: 3.154 local terms energy: -110.421313 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -5.488 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -40.038 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -606.758684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.758684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.908497 (E_RNA) where: Base-Base interactions energy: -442.934 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.001 local terms energy: -163.973392 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.818 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -614.606521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.606521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.645519 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.123 local terms energy: -169.636678 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -599.424123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575582 (E_RNA) where: Base-Base interactions energy: -443.671 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.000 local terms energy: -155.904384 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.571 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -581.055068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367346 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.041 local terms energy: -154.997662 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -585.725895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.725895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.019377 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.127 local terms energy: -153.614381 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -578.913656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.913656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079854 (E_RNA) where: Base-Base interactions energy: -444.008 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.001 local terms energy: -135.071350 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -47.520 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -516.744900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.744900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.213217 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -138.457 Base-Backbone interact. energy: 0.102 local terms energy: -132.310024 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -37.476 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -524.116031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.116031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.256024 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.288 local terms energy: -140.458144 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -489.364919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.364919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328631 (E_RNA) where: Base-Base interactions energy: -364.765 where: short stacking energy: -130.517 Base-Backbone interact. energy: 2.382 local terms energy: -127.945414 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -489.374178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.374178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.526892 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -134.196 Base-Backbone interact. energy: 1.989 local terms energy: -121.677607 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.740795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.979300 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.000 local terms energy: -169.922703 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -602.668991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.967312 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -177.015 Base-Backbone interact. energy: -0.157 local terms energy: -160.168527 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -592.747324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.747324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.311839 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.125 local terms energy: -163.493700 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -50.873 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: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -593.844333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011294 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.239 local terms energy: -155.020260 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -585.670859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.934956 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -162.320 Base-Backbone interact. energy: 0.481 local terms energy: -153.271568 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.892 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: 231 Temperature: 1.150000 Total energy: -578.475545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.475545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.785494 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.001 local terms energy: -152.707406 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -50.539 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: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -528.849436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.849436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.691076 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -148.476 Base-Backbone interact. energy: 0.312 local terms energy: -133.039117 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -38.219 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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -521.612953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.612953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.472143 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -148.471 Base-Backbone interact. energy: 1.239 local terms energy: -135.522340 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -40.103 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -471.081135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.081135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.596843 (E_RNA) where: Base-Base interactions energy: -354.425 where: short stacking energy: -137.275 Base-Backbone interact. energy: 0.744 local terms energy: -119.916497 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -491.193514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.594539 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -137.564 Base-Backbone interact. energy: 1.741 local terms energy: -123.441520 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 3.401 (S_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: 232 Temperature: 0.900000 Total energy: -622.265698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.265698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.462124 (E_RNA) where: Base-Base interactions energy: -453.775 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.001 local terms energy: -168.686249 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -51.510 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: 232 Temperature: 0.950000 Total energy: -595.263104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554077 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.003 local terms energy: -151.318522 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -606.177054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.411121 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.000 local terms energy: -165.061154 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -599.488779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580284 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.002 local terms energy: -155.027826 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -594.543492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710597 (E_RNA) where: Base-Base interactions energy: -442.420 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.042 local terms energy: -152.248903 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -574.127934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.691526 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.001 local terms energy: -160.872859 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -528.739170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.739170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.998863 (E_RNA) where: Base-Base interactions energy: -397.163 where: short stacking energy: -156.956 Base-Backbone interact. energy: -2.231 local terms energy: -130.604361 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -503.763795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.763795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.308869 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -142.495 Base-Backbone interact. energy: 1.041 local terms energy: -130.850439 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 1.545 (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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -497.156731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.156731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.074518 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -134.823 Base-Backbone interact. energy: 0.378 local terms energy: -130.611502 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -476.927537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.927537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.268852 (E_RNA) where: Base-Base interactions energy: -344.665 where: short stacking energy: -129.634 Base-Backbone interact. energy: 0.006 local terms energy: -133.714771 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -611.583118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.583118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.792018 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.001 local terms energy: -166.200312 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -53.590 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -612.588925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.588925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.890845 (E_RNA) where: Base-Base interactions energy: -449.617 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.000 local terms energy: -163.273598 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.349 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: 233 Temperature: 1.000000 Total energy: -594.346959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.533539 (E_RNA) where: Base-Base interactions energy: -442.826 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.003 local terms energy: -151.704770 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -49.271 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.834325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011137 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.000 local terms energy: -154.691507 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.420 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -587.314819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.622390 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.006 local terms energy: -158.934101 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -584.299231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008766 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.003 local terms energy: -160.712782 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -536.472858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.472858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667784 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.048 local terms energy: -131.869580 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -502.117592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.117592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.613327 (E_RNA) where: Base-Base interactions energy: -378.045 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.242 local terms energy: -125.326415 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -510.455890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.455890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.411250 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -141.165 Base-Backbone interact. energy: 1.372 local terms energy: -130.964713 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -495.339424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.339424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.580873 (E_RNA) where: Base-Base interactions energy: -364.104 where: short stacking energy: -142.119 Base-Backbone interact. energy: 0.623 local terms energy: -133.100308 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -613.552135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.552135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.916380 (E_RNA) where: Base-Base interactions energy: -442.620 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.003 local terms energy: -171.293225 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -49.849 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -604.607625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.718789 (E_RNA) where: Base-Base interactions energy: -447.190 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.015 local terms energy: -157.513855 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -590.092784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.092784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214133 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.018 local terms energy: -152.526906 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -594.712964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.090858 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.130 local terms energy: -162.643130 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -580.211527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.211527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380289 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.011 local terms energy: -143.028998 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.990 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: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -588.069211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.300782 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.004 local terms energy: -147.992993 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -534.671899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.671899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.873779 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.472 local terms energy: -130.211497 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -41.109 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -491.853254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.853254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938694 (E_RNA) where: Base-Base interactions energy: -366.663 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.812 local terms energy: -125.463375 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -35.179 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: 234 Temperature: 1.300000 Total energy: -508.394565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.394565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.868262 (E_RNA) where: Base-Base interactions energy: -370.899 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.548 local terms energy: -138.421303 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -39.476 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -472.387438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.387438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.995122 (E_RNA) where: Base-Base interactions energy: -353.772 where: short stacking energy: -129.153 Base-Backbone interact. energy: 0.894 local terms energy: -122.117556 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -613.697233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.697233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.009908 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.240 local terms energy: -166.124499 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -48.245 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -614.745422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.745422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.978336 (E_RNA) where: Base-Base interactions energy: -448.398 where: short stacking energy: -178.835 Base-Backbone interact. energy: -0.001 local terms energy: -166.578591 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.192419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463615 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -165.780537 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -586.896992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614391 (E_RNA) where: Base-Base interactions energy: -427.345 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.117 local terms energy: -160.152222 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.928 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: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -592.947259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488092 (E_RNA) where: Base-Base interactions energy: -434.665 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.589 local terms energy: -158.233993 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.820 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -541.167607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.167607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580640 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -152.972 Base-Backbone interact. energy: 1.855 local terms energy: -140.651906 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -569.338035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.338035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512402 (E_RNA) where: Base-Base interactions energy: -421.575 where: short stacking energy: -159.407 Base-Backbone interact. energy: 0.067 local terms energy: -148.358277 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -516.161176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.161176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.732916 (E_RNA) where: Base-Base interactions energy: -381.957 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.231 local terms energy: -135.544729 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -495.197899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.197899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759469 (E_RNA) where: Base-Base interactions energy: -364.489 where: short stacking energy: -142.854 Base-Backbone interact. energy: -1.137 local terms energy: -133.133056 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -484.010989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.360133 (E_RNA) where: Base-Base interactions energy: -359.314 where: short stacking energy: -141.267 Base-Backbone interact. energy: 1.306 local terms energy: -130.352398 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -612.021708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.021708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.226926 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.001 local terms energy: -164.468451 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.532 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -615.591068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.591068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.718178 (E_RNA) where: Base-Base interactions energy: -456.741 where: short stacking energy: -175.989 Base-Backbone interact. energy: -0.001 local terms energy: -158.976429 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.776 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: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -590.123444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.441735 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.001 local terms energy: -146.375348 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.430 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -594.766450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.009841 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.129 local terms energy: -164.610775 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -584.185024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897684 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.002 local terms energy: -149.420964 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.043 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -537.554199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.554199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.105073 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -155.137 Base-Backbone interact. energy: 0.836 local terms energy: -139.677726 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -575.300201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611933 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.042 local terms energy: -161.452730 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -518.378204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.378204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.109255 (E_RNA) where: Base-Base interactions energy: -379.058 where: short stacking energy: -138.487 Base-Backbone interact. energy: 2.863 local terms energy: -142.914063 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -38.298 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: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -514.584282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.584282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.326879 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -145.267 Base-Backbone interact. energy: 2.388 local terms energy: -133.731553 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -490.643096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.643096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.378942 (E_RNA) where: Base-Base interactions energy: -370.389 where: short stacking energy: -133.331 Base-Backbone interact. energy: 0.663 local terms energy: -122.653295 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -613.010816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.010816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481080 (E_RNA) where: Base-Base interactions energy: -448.828 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.082 local terms energy: -164.570815 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.316 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -601.705013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954064 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.002 local terms energy: -158.711715 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -606.575021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794608 (E_RNA) where: Base-Base interactions energy: -448.862 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.002 local terms energy: -158.047197 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -595.455573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.455573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763346 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.165 local terms energy: -164.151820 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -582.528509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757562 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.290 local terms energy: -154.096663 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.123 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -577.788098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.788098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044088 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.011 local terms energy: -148.994838 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -526.246414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.246414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.860084 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -146.722 Base-Backbone interact. energy: 1.991 local terms energy: -138.796570 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -509.187843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.094096 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.362 local terms energy: -123.548166 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 4.906 (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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -498.326833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.326833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.973650 (E_RNA) where: Base-Base interactions energy: -374.970 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.262 local terms energy: -123.741371 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -481.085855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.085855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.685117 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -136.479 Base-Backbone interact. energy: 1.021 local terms energy: -115.779333 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -36.235 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -611.104822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.104822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.249796 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.002 local terms energy: -168.367761 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -612.952782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.952782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.367450 (E_RNA) where: Base-Base interactions energy: -447.062 where: short stacking energy: -173.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.304912 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.120 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -591.891962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.891962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012815 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.581 local terms energy: -156.260203 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.758 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -585.451276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962826 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.042 local terms energy: -150.498934 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.264359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338301 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.001 local terms energy: -144.189213 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -583.001336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.001336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245023 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.002 local terms energy: -148.702695 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -538.411078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.411078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.729731 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -152.557 Base-Backbone interact. energy: 0.436 local terms energy: -138.884307 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -39.103 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -525.747212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.747212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.174455 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.070 local terms energy: -118.816523 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -497.734962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.734962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.080322 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -141.700 Base-Backbone interact. energy: 0.279 local terms energy: -130.057531 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 2.345 (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: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -489.166190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.166190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.159981 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -143.733 Base-Backbone interact. energy: 0.024 local terms energy: -121.015704 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -621.980429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.980429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.045461 (E_RNA) where: Base-Base interactions energy: -453.159 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.001 local terms energy: -168.884660 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -52.116 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -597.557354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625854 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.042 local terms energy: -162.391790 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -599.802543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.080847 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.283 local terms energy: -157.703904 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -593.909749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.053401 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.001 local terms energy: -157.778555 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -577.530826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814246 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.216 local terms energy: -150.341815 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -572.389303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.692239 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.002 local terms energy: -146.850341 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -534.992770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.992770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445040 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -144.603 Base-Backbone interact. energy: 1.185 local terms energy: -142.453777 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -523.407673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.407673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.076128 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -142.960 Base-Backbone interact. energy: 1.218 local terms energy: -139.473747 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -487.949673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.521056 (E_RNA) where: Base-Base interactions energy: -381.270 where: short stacking energy: -142.828 Base-Backbone interact. energy: 4.925 local terms energy: -113.378365 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -491.861666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.861666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609152 (E_RNA) where: Base-Base interactions energy: -365.639 where: short stacking energy: -136.632 Base-Backbone interact. energy: 1.695 local terms energy: -130.665104 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.950147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.950147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.037914 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -173.910 Base-Backbone interact. energy: -0.017 local terms energy: -162.292858 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.808 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -601.680281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788418 (E_RNA) where: Base-Base interactions energy: -442.216 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.002 local terms energy: -159.569652 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -591.776397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132739 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.002 local terms energy: -149.828643 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.563 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -595.158489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613569 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.002 local terms energy: -160.757860 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -593.239025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749193 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.001 local terms energy: -159.293569 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -587.022067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401860 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.487 local terms energy: -153.773939 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -526.949786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.949786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.704846 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -150.673 Base-Backbone interact. energy: 1.666 local terms energy: -130.088296 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -505.192139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.031188 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -141.038 Base-Backbone interact. energy: 1.053 local terms energy: -133.781496 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -500.209606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.618248 (E_RNA) where: Base-Base interactions energy: -373.978 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.334 local terms energy: -126.305991 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -480.479207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.479207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.599879 (E_RNA) where: Base-Base interactions energy: -355.973 where: short stacking energy: -126.302 Base-Backbone interact. energy: 1.024 local terms energy: -128.650441 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 3.121 (S_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: 241 Temperature: 0.900000 Total energy: -621.846233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.846233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.377322 (E_RNA) where: Base-Base interactions energy: -448.235 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.000 local terms energy: -174.141535 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -52.448 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -606.398445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.109946 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.123 local terms energy: -171.988839 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.463285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.463285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631041 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.000 local terms energy: -161.574962 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.709 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -590.266510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.266510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512860 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.002 local terms energy: -159.063603 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.728 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -587.121890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193035 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.001 local terms energy: -153.648755 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -579.783897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.783897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088108 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.008 local terms energy: -148.676711 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -532.157434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.157434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.219935 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -149.758 Base-Backbone interact. energy: 0.850 local terms energy: -137.521393 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -523.571798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.571798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284136 (E_RNA) where: Base-Base interactions energy: -401.579 where: short stacking energy: -145.820 Base-Backbone interact. energy: 6.841 local terms energy: -129.545897 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -504.787540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.787540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.799738 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -147.474 Base-Backbone interact. energy: 0.962 local terms energy: -112.684916 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -484.079611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.079611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.389277 (E_RNA) where: Base-Base interactions energy: -348.437 where: short stacking energy: -129.197 Base-Backbone interact. energy: 0.201 local terms energy: -139.153888 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -36.924 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -613.056066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.056066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.423709 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -176.123 Base-Backbone interact. energy: -0.828 local terms energy: -165.833279 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -606.971935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.971935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306863 (E_RNA) where: Base-Base interactions energy: -448.432 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.001 local terms energy: -158.873870 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -600.914408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269359 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.157 local terms energy: -160.424391 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -585.124955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748598 (E_RNA) where: Base-Base interactions energy: -431.433 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.000 local terms energy: -154.315445 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -47.875 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -588.305282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.305282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.516671 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.001 local terms energy: -158.628697 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -580.227016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400736 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.001 local terms energy: -149.042358 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -520.505017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.505017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.751298 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -149.632 Base-Backbone interact. energy: 1.417 local terms energy: -130.781562 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -501.715360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.715360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.800751 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -132.260 Base-Backbone interact. energy: 0.997 local terms energy: -134.643886 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -492.473814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.473814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.696609 (E_RNA) where: Base-Base interactions energy: -371.701 where: short stacking energy: -134.085 Base-Backbone interact. energy: 0.782 local terms energy: -128.777193 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 7.223 (S_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: 242 Temperature: 1.350000 Total energy: -486.440437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.440437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.304258 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -128.144 Base-Backbone interact. energy: 0.707 local terms energy: -126.354025 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 2.864 (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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -622.735472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.735472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.218152 (E_RNA) where: Base-Base interactions energy: -451.554 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.000 local terms energy: -171.663696 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -50.692 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: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -603.662080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.662080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.891189 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.002 local terms energy: -158.728168 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -593.009380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.009380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148687 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.003 local terms energy: -152.305441 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.368 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: 243 Temperature: 1.050000 Total energy: -590.870367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078654 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.002 local terms energy: -156.482819 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -584.548056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.137754 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.619 local terms energy: -157.415406 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -576.710165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.710165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008303 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.003 local terms energy: -148.940654 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.478 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -533.687058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.687058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.789988 (E_RNA) where: Base-Base interactions energy: -397.555 where: short stacking energy: -152.952 Base-Backbone interact. energy: 4.606 local terms energy: -143.328095 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -509.417878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.417878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.471840 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -140.579 Base-Backbone interact. energy: -1.328 local terms energy: -129.084276 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -495.086916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.086916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.412488 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.102 local terms energy: -120.480798 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 2.326 (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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -476.639040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.639040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.974043 (E_RNA) where: Base-Base interactions energy: -367.406 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.464 local terms energy: -111.103802 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.750906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.750906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858158 (E_RNA) where: Base-Base interactions energy: -445.378 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.000 local terms energy: -164.479983 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -605.262387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770343 (E_RNA) where: Base-Base interactions energy: -442.217 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.001 local terms energy: -163.552944 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.670 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: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -593.066874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.305931 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.001 local terms energy: -151.751516 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.394 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -599.346160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.346160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894870 (E_RNA) where: Base-Base interactions energy: -439.398 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.001 local terms energy: -160.496097 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -594.408847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583668 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.002 local terms energy: -153.494281 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -578.702350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.702350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.006288 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.004 local terms energy: -151.795828 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -535.887396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.369532 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -152.587 Base-Backbone interact. energy: 3.600 local terms energy: -129.588509 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -514.716708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.716708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.118665 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -147.218 Base-Backbone interact. energy: 0.356 local terms energy: -126.456212 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -501.299033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.299033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.890813 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -137.189 Base-Backbone interact. energy: 0.882 local terms energy: -128.492272 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -471.906745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.906745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.932407 (E_RNA) where: Base-Base interactions energy: -351.589 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.059 local terms energy: -124.283844 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 4.026 (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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -614.918663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.918663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.227508 (E_RNA) where: Base-Base interactions energy: -448.752 where: short stacking energy: -176.484 Base-Backbone interact. energy: -0.002 local terms energy: -166.473578 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -48.309 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: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -602.630612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001119 (E_RNA) where: Base-Base interactions energy: -449.448 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.004 local terms energy: -153.549087 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -595.151462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413566 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.042 local terms energy: -160.729297 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -598.605534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164006 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -170.056 Base-Backbone interact. energy: 0.246 local terms energy: -163.802353 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.382 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -593.157511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330810 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.002 local terms energy: -155.512226 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -538.632576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.632576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.649924 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.514 local terms energy: -142.244706 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -578.533996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.533996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001023 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.418 local terms energy: -155.234254 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -510.528648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.528648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.238078 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -144.681 Base-Backbone interact. energy: 5.991 local terms energy: -137.421004 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -41.047 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -500.661911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.661911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199372 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.051 local terms energy: -129.794567 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -472.341544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.341544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.642024 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.651 local terms energy: -132.400218 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -610.677948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.677948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756554 (E_RNA) where: Base-Base interactions energy: -445.160 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.042 local terms energy: -165.554438 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -52.331 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: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -607.638974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.638974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.766520 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.005 local terms energy: -165.748299 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -600.148671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654242 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.064 local terms energy: -159.122982 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.383 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: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -602.200285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505266 (E_RNA) where: Base-Base interactions energy: -448.427 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.243 local terms energy: -153.835839 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -50.836 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -582.640487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.640487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759905 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.001 local terms energy: -145.167369 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -539.109327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.109327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.387869 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.540 local terms energy: -132.977550 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -566.943718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674167 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.003 local terms energy: -139.877676 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -47.234 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: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -526.168317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.168317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.778908 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -145.710 Base-Backbone interact. energy: 0.117 local terms energy: -138.744433 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -506.998607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.998607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896888 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -138.816 Base-Backbone interact. energy: -0.182 local terms energy: -139.807848 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -39.997 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: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -471.364121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.364121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.052496 (E_RNA) where: Base-Base interactions energy: -343.153 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.004 local terms energy: -131.895463 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -622.508777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.508777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.736670 (E_RNA) where: Base-Base interactions energy: -450.791 where: short stacking energy: -173.972 Base-Backbone interact. energy: -0.001 local terms energy: -171.944763 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -605.504726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.504726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.563733 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.709 local terms energy: -165.569928 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -609.088263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.088263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.248260 (E_RNA) where: Base-Base interactions energy: -444.809 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.003 local terms energy: -164.436312 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -583.738453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963108 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.123 local terms energy: -148.944799 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.086 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -585.104746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.359502 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.002 local terms energy: -152.292463 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.947 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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -585.406845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.406845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651741 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.002 local terms energy: -146.598105 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.491 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -533.296491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.296491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.722718 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -153.806 Base-Backbone interact. energy: 1.422 local terms energy: -129.933891 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -523.568293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.568293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.330498 (E_RNA) where: Base-Base interactions energy: -395.389 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.463 local terms energy: -130.087981 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -515.841248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.841248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.367052 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -146.213 Base-Backbone interact. energy: 0.951 local terms energy: -130.576897 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -39.637 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: 247 Temperature: 1.350000 Total energy: -492.238118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.949811 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.683 local terms energy: -129.056580 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 3.712 (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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.074575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.074575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253446 (E_RNA) where: Base-Base interactions energy: -446.222 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.002 local terms energy: -162.029443 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -608.861417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.861417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.236123 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.160 local terms energy: -165.476224 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.789 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -605.830174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.919236 (E_RNA) where: Base-Base interactions energy: -451.050 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.042 local terms energy: -154.827750 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.775 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -603.962516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.962516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.030659 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.000 local terms energy: -166.196090 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -596.104330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.228033 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.002 local terms energy: -150.466780 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.228 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: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -572.136198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683275 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.207 local terms energy: -157.939225 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -50.631 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: 248 Temperature: 1.200000 Total energy: -536.464529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.864811 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.007 local terms energy: -132.509575 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -529.087142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.087142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.198413 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.274 local terms energy: -122.590647 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -536.497669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.497669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524522 (E_RNA) where: Base-Base interactions energy: -401.178 where: short stacking energy: -149.390 Base-Backbone interact. energy: -0.245 local terms energy: -136.101544 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -45.540 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: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -497.795084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.795084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.527953 (E_RNA) where: Base-Base interactions energy: -381.128 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.447 local terms energy: -118.952852 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -614.020992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.020992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.382288 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.003 local terms energy: -172.732184 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.798 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: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -615.744799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.744799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.051550 (E_RNA) where: Base-Base interactions energy: -445.003 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.004 local terms energy: -171.044269 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -600.825531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.825531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376759 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.000 local terms energy: -166.557398 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -595.565307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.565307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.663269 (E_RNA) where: Base-Base interactions energy: -443.276 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.280 local terms energy: -152.107172 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -598.298279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.298279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426293 (E_RNA) where: Base-Base interactions energy: -447.048 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.000 local terms energy: -151.378058 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -577.097743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.097743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485782 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.658 local terms energy: -153.148665 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -538.038598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.038598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.513591 (E_RNA) where: Base-Base interactions energy: -399.703 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.029 local terms energy: -138.823081 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -545.016251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.016251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.747006 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.429 local terms energy: -145.236337 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -44.153 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -496.771589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.771589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.431881 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.232 local terms energy: -123.796332 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -485.987059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.987059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.802995 (E_RNA) where: Base-Base interactions energy: -377.041 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.230 local terms energy: -110.531288 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 1.816 (S_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: 250 Temperature: 0.900000 Total energy: -612.942352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.942352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.346595 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.001 local terms energy: -172.124859 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -610.800169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.800169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.015988 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.006 local terms energy: -168.393773 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -609.285726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701318 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.001 local terms energy: -164.904459 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -592.389187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.389187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867787 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.049 local terms energy: -161.300431 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -47.452 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: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.788558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.788558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462969 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.239 local terms energy: -154.205852 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -581.255437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.255437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.538676 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -171.230 Base-Backbone interact. energy: 1.278 local terms energy: -148.146029 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -553.256741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.256741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690345 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.003 local terms energy: -141.240146 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -520.930109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.930109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.573754 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.010 local terms energy: -131.916695 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -37.754 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -514.286883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.286883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.950993 (E_RNA) where: Base-Base interactions energy: -383.177 where: short stacking energy: -137.729 Base-Backbone interact. energy: 1.042 local terms energy: -132.816021 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -498.174512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.174512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.455771 (E_RNA) where: Base-Base interactions energy: -373.012 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.166 local terms energy: -127.923931 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -615.654909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.654909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.757588 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.001 local terms energy: -173.363871 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -614.891652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.891652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.138438 (E_RNA) where: Base-Base interactions energy: -445.828 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.002 local terms energy: -169.308397 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -594.473845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.531043 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.579 local terms energy: -151.703296 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -610.906557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.906557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.081586 (E_RNA) where: Base-Base interactions energy: -448.021 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.009 local terms energy: -163.262190 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -585.904233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188530 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.002 local terms energy: -155.537241 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -562.733358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.733358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.122361 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.042 local terms energy: -158.705806 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -47.236 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -573.809608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.809608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533529 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.002 local terms energy: -157.395832 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -52.488 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -527.032611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.032611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.562823 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -151.554 Base-Backbone interact. energy: -1.254 local terms energy: -138.113435 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -39.388 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: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -529.749313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.749313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764042 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -153.202 Base-Backbone interact. energy: 0.033 local terms energy: -130.336463 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -42.177 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -494.380718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.380718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.426389 (E_RNA) where: Base-Base interactions energy: -378.984 where: short stacking energy: -135.545 Base-Backbone interact. energy: -0.047 local terms energy: -121.517729 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -620.784209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.784209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.108768 (E_RNA) where: Base-Base interactions energy: -450.263 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.001 local terms energy: -170.844863 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -50.219 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -604.929330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.929330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.176691 (E_RNA) where: Base-Base interactions energy: -446.305 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.212 local terms energy: -160.450097 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -603.468225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.774634 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.002 local terms energy: -168.574283 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -51.211 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: 252 Temperature: 1.050000 Total energy: -589.290592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592379 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.001 local terms energy: -148.759453 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -572.032718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.032718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365044 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.011 local terms energy: -145.289742 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -583.773574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965490 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.001 local terms energy: -154.554730 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -51.621 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -577.135104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.694441 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -160.583 Base-Backbone interact. energy: 0.135 local terms energy: -158.778010 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.435 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -513.296439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.699324 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -147.328 Base-Backbone interact. energy: 0.279 local terms energy: -144.361200 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -490.564908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.564908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.781986 (E_RNA) where: Base-Base interactions energy: -361.574 where: short stacking energy: -136.396 Base-Backbone interact. energy: 3.793 local terms energy: -135.677688 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -517.676229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.676229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.178216 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -137.904 Base-Backbone interact. energy: -0.011 local terms energy: -130.879584 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -615.525821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.525821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.010933 (E_RNA) where: Base-Base interactions energy: -445.395 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.220 local terms energy: -170.396332 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -606.833022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.183708 (E_RNA) where: Base-Base interactions energy: -448.203 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.001 local terms energy: -160.310820 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -599.235063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923402 (E_RNA) where: Base-Base interactions energy: -443.098 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.002 local terms energy: -156.823374 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -581.657419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498033 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.072 local terms energy: -156.176475 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -583.601618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.940486 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.575 local terms energy: -152.866890 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -583.371955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.371955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727682 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.000 local terms energy: -157.280561 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -570.309830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.561151 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.157 local terms energy: -145.227424 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -513.856724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.856724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.297945 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -142.649 Base-Backbone interact. energy: 2.211 local terms energy: -134.665054 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -491.212165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.354782 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.379 local terms energy: -124.635393 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -549.066818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.066818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.715572 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.005 local terms energy: -137.452645 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -608.125317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.125317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250924 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.122 local terms energy: -167.359642 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -51.625 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -607.428585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.428585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.641464 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.002 local terms energy: -163.028385 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.345 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -599.680047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.767764 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.000 local terms energy: -161.638424 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -584.821636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994721 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.092 local terms energy: -148.458505 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -592.229639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311470 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.000 local terms energy: -158.815537 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -581.933707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.933707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223378 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.001 local terms energy: -154.576917 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.073 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: 254 Temperature: 1.200000 Total energy: -514.452251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.975444 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.673 local terms energy: -129.761237 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -36.729 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -565.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048034 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -156.363 Base-Backbone interact. energy: 0.154 local terms energy: -150.294053 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -48.232 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: 254 Temperature: 1.300000 Total energy: -567.548912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.630278 (E_RNA) where: Base-Base interactions energy: -423.907 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.042 local terms energy: -143.681749 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -47.141 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -495.103468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.103468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.762671 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -132.259 Base-Backbone interact. energy: 1.476 local terms energy: -132.525644 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -37.630 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -608.538004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698639 (E_RNA) where: Base-Base interactions energy: -445.769 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.001 local terms energy: -162.928001 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.650 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: 255 Temperature: 0.950000 Total energy: -601.251874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.251874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651247 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.001 local terms energy: -163.852658 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.992354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.360258 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.291 local terms energy: -160.100117 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -593.887600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.887600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.054403 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.001 local terms energy: -157.750058 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -582.512075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827356 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.211 local terms energy: -160.737775 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -580.258611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.258611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.377073 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.001 local terms energy: -149.510104 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -518.783979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.959642 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.240 local terms energy: -114.318895 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -580.259163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580266 (E_RNA) where: Base-Base interactions energy: -423.442 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.000 local terms energy: -157.138077 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.409 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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -566.452600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.452600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.154248 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.002 local terms energy: -151.220946 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -498.197002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.197002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992967 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -137.808 Base-Backbone interact. energy: 5.581 local terms energy: -122.769858 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -612.027604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.027604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.691048 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.240 local terms energy: -175.886767 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -607.312343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429988 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.002 local terms energy: -163.990100 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -598.401858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.401858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704036 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.012 local terms energy: -165.093199 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -49.712 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: 256 Temperature: 1.050000 Total energy: -591.730591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018057 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.042 local terms energy: -146.780717 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.901 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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -579.846565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.846565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226207 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.044 local terms energy: -153.122869 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -576.406712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.706989 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.001 local terms energy: -156.565650 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -566.359871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.359871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789481 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.021 local terms energy: -142.671121 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -47.889 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -506.039352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.813667 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -144.022 Base-Backbone interact. energy: 4.140 local terms energy: -132.822523 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.774 (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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -569.447322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.447322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.772420 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -166.123 Base-Backbone interact. energy: 1.922 local terms energy: -137.290347 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -47.755 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -481.584439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.584439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.789101 (E_RNA) where: Base-Base interactions energy: -358.071 where: short stacking energy: -130.209 Base-Backbone interact. energy: 2.154 local terms energy: -126.872132 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -613.177051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.177051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.615725 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.001 local terms energy: -169.198898 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.304 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -605.466348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.466348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674948 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.007 local terms energy: -166.714873 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -604.279533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.279533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417287 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.717952 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -588.078632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.267930 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.217 local terms energy: -155.854458 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -585.012897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476730 (E_RNA) where: Base-Base interactions energy: -440.889 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.006 local terms energy: -144.581118 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -48.271 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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.022685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183896 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.007 local terms energy: -154.135745 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -562.016548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338911 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.005 local terms energy: -145.728844 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -579.172524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258717 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -164.062 Base-Backbone interact. energy: 0.731 local terms energy: -149.388360 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -513.324931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.324931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.467874 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -146.352 Base-Backbone interact. energy: 0.912 local terms energy: -125.200294 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -475.272949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.272949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.649584 (E_RNA) where: Base-Base interactions energy: -367.986 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.093 local terms energy: -109.456655 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -614.874845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.874845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.953922 (E_RNA) where: Base-Base interactions energy: -446.920 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.002 local terms energy: -168.032330 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.404 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: 258 Temperature: 0.950000 Total energy: -602.148874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659880 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.001 local terms energy: -159.915751 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.276 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -611.391793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.391793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.566193 (E_RNA) where: Base-Base interactions energy: -443.894 where: short stacking energy: -176.112 Base-Backbone interact. energy: -0.000 local terms energy: -167.672328 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.138 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -582.849935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.849935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294842 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.002 local terms energy: -153.060296 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -578.257570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948908 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.001 local terms energy: -149.527658 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -574.357091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.884236 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.010 local terms energy: -143.920778 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -565.406577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.406577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948552 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.156 local terms energy: -149.445596 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -47.294 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -568.431467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552282 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.001 local terms energy: -140.532104 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -497.897956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.897956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.058811 (E_RNA) where: Base-Base interactions energy: -370.153 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.649 local terms energy: -129.257428 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 2.161 (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: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -481.368004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.368004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.167795 (E_RNA) where: Base-Base interactions energy: -364.403 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.345 local terms energy: -118.419537 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.800 (S_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: 259 Temperature: 0.900000 Total energy: -613.979039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.979039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251447 (E_RNA) where: Base-Base interactions energy: -451.497 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.123 local terms energy: -162.631141 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -603.668387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.668387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.010208 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.003 local terms energy: -162.593218 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.876 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: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -600.342189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685623 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.041 local terms energy: -161.165652 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.085 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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -578.242720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576183 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.157 local terms energy: -158.031279 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -580.364438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.634840 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.051 local terms energy: -150.483535 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.784813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.200636 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.003 local terms energy: -146.486753 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -568.451391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.451391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626231 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.001 local terms energy: -153.879463 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.281 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -572.663011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029608 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.064 local terms energy: -158.719454 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -496.437039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.437039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.005767 (E_RNA) where: Base-Base interactions energy: -374.155 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.213 local terms energy: -123.637241 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -489.500018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.500018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.279109 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -132.298 Base-Backbone interact. energy: 2.259 local terms energy: -144.145388 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 1.779 (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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -613.881401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.881401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.983033 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.000 local terms energy: -163.214683 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -607.003817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.003817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.370184 (E_RNA) where: Base-Base interactions energy: -451.332 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.001 local terms energy: -156.037065 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -585.516609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.758051 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.320 local terms energy: -146.574156 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.422185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.607264 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.056 local terms energy: -154.229045 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -584.866170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991986 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.006 local terms energy: -151.691355 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -575.586850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930456 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.239 local terms energy: -144.764740 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -564.744021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.744021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329869 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.005 local terms energy: -143.289366 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -563.246582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.246582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031081 (E_RNA) where: Base-Base interactions energy: -422.153 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.001 local terms energy: -141.876354 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -47.477 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: 260 Temperature: 1.300000 Total energy: -513.640672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.028295 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -139.223 Base-Backbone interact. energy: 1.275 local terms energy: -127.725812 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -36.167 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -459.231537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.231537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.076596 (E_RNA) where: Base-Base interactions energy: -336.483 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.026 local terms energy: -128.097194 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -611.218010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.218010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.257564 (E_RNA) where: Base-Base interactions energy: -452.522 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.001 local terms energy: -158.734283 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -602.575935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.575935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996322 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.212 local terms energy: -164.292872 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.819 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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.780917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372882 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.003 local terms energy: -157.965134 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.586 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: 261 Temperature: 1.050000 Total energy: -589.004832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146751 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.001 local terms energy: -150.810371 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.648 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: 261 Temperature: 1.100000 Total energy: -579.374263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463601 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.587 local terms energy: -150.589322 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -575.638458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868304 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -161.301 Base-Backbone interact. energy: 0.441 local terms energy: -151.528983 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -48.449 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -576.486666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.486666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.531397 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.000 local terms energy: -143.027202 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -566.957731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.304159 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.001 local terms energy: -145.918337 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -509.096463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.096463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.514026 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.649 local terms energy: -126.003954 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -475.026985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.026985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.526750 (E_RNA) where: Base-Base interactions energy: -359.254 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.168 local terms energy: -119.105551 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -617.934061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.934061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.997308 (E_RNA) where: Base-Base interactions energy: -449.673 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.001 local terms energy: -168.323895 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -610.767629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.767629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.973984 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.000 local terms energy: -169.064987 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -594.842376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.842376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056800 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -162.266 Base-Backbone interact. energy: 1.389 local terms energy: -165.119603 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -50.939 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -581.549343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876839 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.074 local terms energy: -158.486202 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.492 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -583.933969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233029 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.001 local terms energy: -157.392755 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -578.251515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617049 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.130 local terms energy: -154.608022 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.831 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -578.420778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563304 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.651 local terms energy: -153.179606 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.121 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -564.662947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.984281 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.157 local terms energy: -153.193623 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -517.771248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.314380 (E_RNA) where: Base-Base interactions energy: -394.242 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.607 local terms energy: -123.465651 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -40.056 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -483.705377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.705377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.006433 (E_RNA) where: Base-Base interactions energy: -359.720 where: short stacking energy: -134.198 Base-Backbone interact. energy: 4.360 local terms energy: -129.646933 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -616.138242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.138242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.606692 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -179.252 Base-Backbone interact. energy: -0.002 local terms energy: -167.298496 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -51.638 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -607.758560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.758560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.998303 (E_RNA) where: Base-Base interactions energy: -450.112 where: short stacking energy: -175.062 Base-Backbone interact. energy: -0.001 local terms energy: -157.885296 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.275 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: 263 Temperature: 1.000000 Total energy: -589.803660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401650 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.291 local terms energy: -160.382602 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.550 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: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -593.671698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.671698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086212 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.469 local terms energy: -158.618989 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -50.990 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: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -583.374639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596458 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.605 local terms energy: -149.058053 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -576.386158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488916 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.282 local terms energy: -146.572146 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -570.657040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.657040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793387 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.001 local terms energy: -156.981387 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.383 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -508.794603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.794603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.659218 (E_RNA) where: Base-Base interactions energy: -378.857 where: short stacking energy: -136.465 Base-Backbone interact. energy: -1.228 local terms energy: -129.574951 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -552.972454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536083 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.001 local terms energy: -137.157456 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -476.930421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.930421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.570579 (E_RNA) where: Base-Base interactions energy: -358.766 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.468 local terms energy: -121.869486 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -617.719819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.719819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.975879 (E_RNA) where: Base-Base interactions energy: -451.085 where: short stacking energy: -178.845 Base-Backbone interact. energy: -0.002 local terms energy: -166.889021 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -607.117016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.117016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465194 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.577 local terms energy: -170.606148 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -596.219243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.219243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734556 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.001 local terms energy: -158.618136 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -588.803271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971779 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.000 local terms energy: -153.738307 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -47.524 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -580.040962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.040962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185282 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.197 local terms energy: -143.346117 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -574.113643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.113643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216992 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.136 local terms energy: -155.807893 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -578.894740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028082 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.002 local terms energy: -140.757496 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -532.409594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.409594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.542243 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.634 local terms energy: -143.644696 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -556.906554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.906554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.322494 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.002 local terms energy: -146.387634 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -478.197715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.197715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204674 (E_RNA) where: Base-Base interactions energy: -358.730 where: short stacking energy: -124.091 Base-Backbone interact. energy: 1.029 local terms energy: -126.504381 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 6.007 (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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -620.280832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.280832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.764671 (E_RNA) where: Base-Base interactions energy: -448.757 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.280 local terms energy: -171.727762 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -601.832086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.054360 (E_RNA) where: Base-Base interactions energy: -444.437 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.248 local terms energy: -157.369839 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -598.036624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151891 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.001 local terms energy: -161.618767 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -593.285900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.285900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342989 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.041 local terms energy: -157.078584 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -589.990417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151899 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.002 local terms energy: -148.566948 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -580.374022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.865499 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.575 local terms energy: -151.373720 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -577.047858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638928 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.007 local terms energy: -158.358352 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.124 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: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -562.357382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138518 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.002 local terms energy: -147.278218 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -504.194260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.194260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.124049 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -138.472 Base-Backbone interact. energy: 0.623 local terms energy: -127.272511 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -490.403835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847122 (E_RNA) where: Base-Base interactions energy: -366.428 where: short stacking energy: -139.214 Base-Backbone interact. energy: 1.345 local terms energy: -127.764839 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -618.969494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.969494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.175830 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.288 local terms energy: -171.032818 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.924182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032230 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.003 local terms energy: -163.765840 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -603.144427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.192000 (E_RNA) where: Base-Base interactions energy: -449.895 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.001 local terms energy: -153.295665 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.495 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: 266 Temperature: 1.050000 Total energy: -595.765067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336930 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.005 local terms energy: -164.968107 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -583.502441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783866 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.006 local terms energy: -154.053165 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.877 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -580.474873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.907909 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.280 local terms energy: -158.525525 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.098 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -564.891310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.386361 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.031 local terms energy: -149.127764 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -561.136665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.692235 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.248 local terms energy: -143.977949 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -487.932146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.932146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.790349 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -145.135 Base-Backbone interact. energy: 3.372 local terms energy: -121.732384 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -39.819 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -493.076640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.076640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.743459 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -145.272 Base-Backbone interact. energy: 0.028 local terms energy: -112.634358 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -612.021195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.021195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.414245 (E_RNA) where: Base-Base interactions energy: -452.115 where: short stacking energy: -180.112 Base-Backbone interact. energy: -0.080 local terms energy: -160.218761 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -597.209442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.344551 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.001 local terms energy: -162.611172 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -601.972176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.117114 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.041 local terms energy: -158.001389 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.821 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -596.257789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517381 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.007 local terms energy: -161.378965 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -588.106342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.106342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.333179 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -158.787609 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -584.170487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457281 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.125 local terms energy: -149.881858 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -579.194690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.310764 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.001 local terms energy: -152.436790 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -50.665 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -564.280043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.280043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.026675 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.030 local terms energy: -139.137285 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -479.865330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.865330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.763253 (E_RNA) where: Base-Base interactions energy: -358.870 where: short stacking energy: -128.041 Base-Backbone interact. energy: 3.531 local terms energy: -125.424634 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -490.239423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.239423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.222065 (E_RNA) where: Base-Base interactions energy: -374.347 where: short stacking energy: -140.067 Base-Backbone interact. energy: 3.869 local terms energy: -120.744287 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -603.530978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.530978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.615358 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.000 local terms energy: -166.789283 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.638 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -608.267562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.267562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.410579 (E_RNA) where: Base-Base interactions energy: -451.351 where: short stacking energy: -177.690 Base-Backbone interact. energy: -0.003 local terms energy: -157.056864 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -602.007621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180871 (E_RNA) where: Base-Base interactions energy: -448.108 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.002 local terms energy: -155.260697 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -598.240916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.240916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569538 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.003 local terms energy: -168.666811 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.372 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: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -586.906130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.906130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040095 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.494 local terms energy: -156.216643 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -577.913547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.913547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.490426 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.158 local terms energy: -152.689172 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -50.535 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: 268 Temperature: 1.200000 Total energy: -579.607921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.607921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.008548 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.211 local terms energy: -149.457497 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.296 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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -566.032833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.298042 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.644 local terms energy: -148.658302 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -505.737248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.737248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882503 (E_RNA) where: Base-Base interactions energy: -373.278 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.766 local terms energy: -132.838923 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -485.747433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.747433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.883597 (E_RNA) where: Base-Base interactions energy: -362.380 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.013 local terms energy: -125.014069 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -608.718021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.745312 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.478 local terms energy: -162.722238 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -611.686355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.686355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.021870 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.042 local terms energy: -168.508575 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -601.384735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.579290 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.001 local terms energy: -158.937740 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -599.379304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.379304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.717619 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.023 local terms energy: -161.212553 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.615 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -579.851559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.944357 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.001 local terms energy: -139.946287 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -588.436539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714189 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.094 local terms energy: -159.293298 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -51.769 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -569.843061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061226 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.001 local terms energy: -144.864177 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -549.271845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133389 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.011 local terms energy: -145.661951 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -527.676121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.676121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.244845 (E_RNA) where: Base-Base interactions energy: -387.908 where: short stacking energy: -147.500 Base-Backbone interact. energy: 0.439 local terms energy: -140.776634 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -478.432253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.432253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.661347 (E_RNA) where: Base-Base interactions energy: -347.573 where: short stacking energy: -129.237 Base-Backbone interact. energy: 0.363 local terms energy: -136.450709 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.346581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.346581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.572152 (E_RNA) where: Base-Base interactions energy: -447.733 where: short stacking energy: -177.469 Base-Backbone interact. energy: -0.611 local terms energy: -165.337329 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -609.091633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.091633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281913 (E_RNA) where: Base-Base interactions energy: -442.655 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.001 local terms energy: -166.626670 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -602.944153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.488038 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.002 local terms energy: -170.924870 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -597.429422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650317 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.001 local terms energy: -163.382087 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.390 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: 270 Temperature: 1.100000 Total energy: -589.060362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.494747 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.001 local terms energy: -147.897797 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -577.362162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.038917 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.002 local terms energy: -156.854294 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -586.176835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494995 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -146.587807 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -563.829829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378891 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.002 local terms energy: -140.361163 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -45.375 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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -484.484997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.484997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.880631 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.649 local terms energy: -126.196273 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -514.730691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.475939 (E_RNA) where: Base-Base interactions energy: -389.328 where: short stacking energy: -147.995 Base-Backbone interact. energy: -1.466 local terms energy: -124.682005 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.996735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359146 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -174.702 Base-Backbone interact. energy: -0.006 local terms energy: -157.960677 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.387 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: 271 Temperature: 0.950000 Total energy: -607.369123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.369123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686647 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.001 local terms energy: -168.474031 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -50.061 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: 271 Temperature: 1.000000 Total energy: -605.574875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.574875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.816184 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.216 local terms energy: -161.156075 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -52.408 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -598.297734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389315 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.122 local terms energy: -160.254174 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -592.241517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711416 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.047 local terms energy: -155.882082 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -574.939746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.939746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.073477 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.045 local terms energy: -143.576015 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -577.507017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707692 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.479 local terms energy: -143.400735 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -47.456 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -551.906848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.906848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392543 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.072 local terms energy: -138.473054 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -505.974819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.974819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.847977 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -141.936 Base-Backbone interact. energy: 0.543 local terms energy: -126.893115 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 1.873 (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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -513.661552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.661552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.839082 (E_RNA) where: Base-Base interactions energy: -393.875 where: short stacking energy: -147.817 Base-Backbone interact. energy: -1.299 local terms energy: -120.664945 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 2.178 (S_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: 272 Temperature: 0.900000 Total energy: -609.740025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.740025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.045489 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.001 local terms energy: -170.690751 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.332 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: 272 Temperature: 0.950000 Total energy: -607.040574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.040574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.139969 (E_RNA) where: Base-Base interactions energy: -445.531 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.157 local terms energy: -161.451704 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -607.724666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968652 (E_RNA) where: Base-Base interactions energy: -447.476 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.000 local terms energy: -160.492397 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.046 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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -591.895211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298204 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.156 local terms energy: -160.631485 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -50.252 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -595.621804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896361 (E_RNA) where: Base-Base interactions energy: -445.187 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.000 local terms energy: -150.709411 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -585.673729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720188 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.001 local terms energy: -149.410025 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -570.675523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970674 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.002 local terms energy: -138.564160 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -561.061181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014265 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.042 local terms energy: -152.300609 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -49.035 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -521.812281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.812281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.596586 (E_RNA) where: Base-Base interactions energy: -380.023 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.290 local terms energy: -142.283647 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -485.281257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.281257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.503138 (E_RNA) where: Base-Base interactions energy: -364.007 where: short stacking energy: -132.693 Base-Backbone interact. energy: -0.891 local terms energy: -123.104251 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -611.329214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.329214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462828 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.001 local terms energy: -174.777561 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -603.864026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.864026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936713 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -157.467957 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -51.688 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -600.354493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783214 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.002 local terms energy: -162.304497 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.197 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -599.705139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.705139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.751361 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.001 local terms energy: -159.309624 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -578.037276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348238 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.001 local terms energy: -142.263569 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.827 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -576.409001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.409001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.093219 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.002 local terms energy: -151.354507 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -565.897685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.897685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066192 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.002 local terms energy: -152.805626 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -560.337994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.901036 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.006 local terms energy: -143.965316 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.077 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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -503.906337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.906337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.794452 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.143 local terms energy: -127.322383 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 2.888 (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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -445.846068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.846068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.129732 (E_RNA) where: Base-Base interactions energy: -328.900 where: short stacking energy: -118.547 Base-Backbone interact. energy: 0.895 local terms energy: -121.124237 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -36.822 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -619.198829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.198829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.350320 (E_RNA) where: Base-Base interactions energy: -455.363 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.002 local terms energy: -163.985756 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.634 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -604.651453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.651453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.926509 (E_RNA) where: Base-Base interactions energy: -446.764 where: short stacking energy: -175.977 Base-Backbone interact. energy: -0.000 local terms energy: -158.162391 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -51.342 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: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -603.110920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.110920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174823 (E_RNA) where: Base-Base interactions energy: -441.818 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.002 local terms energy: -161.355342 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -594.204285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750907 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.001 local terms energy: -157.724597 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -46.192 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -587.758402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880952 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.001 local terms energy: -158.759156 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -577.814967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078956 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.022 local terms energy: -145.953408 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.815 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -575.765779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084256 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.003 local terms energy: -143.498409 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -574.126129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398916 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.221 local terms energy: -152.356787 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -509.482743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.482743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.219728 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -144.246 Base-Backbone interact. energy: 0.957 local terms energy: -137.198772 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -480.085616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.085616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.947913 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -138.489 Base-Backbone interact. energy: 2.482 local terms energy: -114.817532 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -616.479193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.479193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.934640 (E_RNA) where: Base-Base interactions energy: -448.617 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.007 local terms energy: -168.311234 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.691 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.598860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.598860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649911 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -175.785 Base-Backbone interact. energy: -0.001 local terms energy: -158.283998 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -609.629096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.629096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.874480 (E_RNA) where: Base-Base interactions energy: -444.666 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.291 local terms energy: -164.917937 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.560 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -584.525755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.525755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788763 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.005 local terms energy: -154.306009 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.606 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -590.388492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.388492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524789 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.000 local terms energy: -150.221345 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -593.629881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799236 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.000 local terms energy: -155.508453 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -577.730367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.863668 (E_RNA) where: Base-Base interactions energy: -445.140 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.005 local terms energy: -132.718367 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -568.304574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785130 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.007 local terms energy: -157.275732 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -502.719868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.285825 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -145.781 Base-Backbone interact. energy: 1.102 local terms energy: -123.171074 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -34.024 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: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -477.318053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.318053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.877035 (E_RNA) where: Base-Base interactions energy: -355.529 where: short stacking energy: -138.166 Base-Backbone interact. energy: 7.086 local terms energy: -134.433763 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 5.559 (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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -606.269752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.269752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.682342 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.157 local terms energy: -162.377716 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -601.724389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.724389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082808 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.001 local terms energy: -168.897589 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -596.890260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979933 (E_RNA) where: Base-Base interactions energy: -438.973 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.240 local terms energy: -157.766732 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.914 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: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -591.695294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804035 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.014 local terms energy: -155.796905 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -588.969037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.326589 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.003 local terms energy: -158.888936 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.738 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -577.314091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.658733 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.000 local terms energy: -149.701209 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -561.862482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.862482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938012 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.003 local terms energy: -141.090168 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -48.353 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -564.876189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.085677 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.003 local terms energy: -151.881194 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -48.886 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -501.898624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.898624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.905940 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -140.198 Base-Backbone interact. energy: 2.065 local terms energy: -123.992584 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -506.694460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.694460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.333352 (E_RNA) where: Base-Base interactions energy: -388.197 where: short stacking energy: -146.253 Base-Backbone interact. energy: 1.393 local terms energy: -120.529325 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -605.486963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.486963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650070 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.000 local terms energy: -163.394359 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -608.745640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.745640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.105736 (E_RNA) where: Base-Base interactions energy: -450.440 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.003 local terms energy: -158.662515 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -600.294413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527665 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.001 local terms energy: -158.166486 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.152 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: 277 Temperature: 1.050000 Total energy: -600.267759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.267759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.901571 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.696 local terms energy: -168.707812 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -51.671 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.820616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116208 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -164.858 Base-Backbone interact. energy: 0.577 local terms energy: -153.686618 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -576.801382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013426 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.001 local terms energy: -148.342492 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.264 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -560.187679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.928631 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.006 local terms energy: -152.140314 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -572.125809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.719721 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.122 local terms energy: -145.499461 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -509.520400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.520400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130676 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -147.594 Base-Backbone interact. energy: 5.539 local terms energy: -123.793358 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -477.990156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.990156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.631913 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -132.001 Base-Backbone interact. energy: 0.893 local terms energy: -112.180969 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -617.084593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.084593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.119187 (E_RNA) where: Base-Base interactions energy: -453.730 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.122 local terms energy: -163.266586 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -608.858835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.858835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.005317 (E_RNA) where: Base-Base interactions energy: -450.940 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.014 local terms energy: -158.051538 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -603.288146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.288146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.597925 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.041 local terms energy: -158.382423 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -592.769272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.769272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.146060 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.018 local terms energy: -157.107083 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.793 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -579.442612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612466 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.005 local terms energy: -149.544146 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -578.721436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.721436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419002 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.003 local terms energy: -145.189078 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -578.208672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.208672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548567 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.001 local terms energy: -142.284963 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -50.344 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -579.983587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.147081 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.165 local terms energy: -154.214495 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -478.211347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.211347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.752850 (E_RNA) where: Base-Base interactions energy: -370.223 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.014 local terms energy: -115.378567 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.862 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -508.479246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.479246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.952315 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -138.622 Base-Backbone interact. energy: 0.047 local terms energy: -131.740853 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.473 (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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -610.928415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.928415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224398 (E_RNA) where: Base-Base interactions energy: -442.126 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.122 local terms energy: -168.976410 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -51.062 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: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -598.598392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082551 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.137 local terms energy: -158.594711 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -605.777785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.777785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.131132 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.004 local terms energy: -168.333675 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -582.535191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705493 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.150 local terms energy: -146.597770 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -584.077291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434294 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.280 local terms energy: -158.613581 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -47.789 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -585.499024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832279 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.001 local terms energy: -148.380133 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -45.300 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -586.584525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.584525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054696 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.014 local terms energy: -157.882489 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.024 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: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -559.893302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.893302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.414544 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.004 local terms energy: -141.274799 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -47.661 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -494.726833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.726833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.316134 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -129.886 Base-Backbone interact. energy: -0.659 local terms energy: -127.390421 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.589 (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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -494.148450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.148450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.627680 (E_RNA) where: Base-Base interactions energy: -365.723 where: short stacking energy: -143.394 Base-Backbone interact. energy: 1.459 local terms energy: -131.363909 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -608.209579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.209579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478280 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.280 local terms energy: -158.964510 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -597.967914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585981 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.001 local terms energy: -155.893138 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -596.374288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.374288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811152 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.003 local terms energy: -164.264512 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -587.807858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.807858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.931967 (E_RNA) where: Base-Base interactions energy: -445.589 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.005 local terms energy: -142.337901 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -597.818532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352783 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.000 local terms energy: -165.567234 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.807 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: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -585.698117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891990 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.000 local terms energy: -149.637775 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.128 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -572.295071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.295071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.549889 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.002 local terms energy: -147.441638 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -570.601809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.040666 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.220 local terms energy: -156.210406 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -495.954541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.954541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.805570 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -144.500 Base-Backbone interact. energy: 1.646 local terms energy: -125.682918 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -537.674626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.674626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.777085 (E_RNA) where: Base-Base interactions energy: -407.881 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.005 local terms energy: -129.890577 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -45.432 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -614.011981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.011981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.331126 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.000 local terms energy: -168.958544 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -602.752119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.019954 (E_RNA) where: Base-Base interactions energy: -448.111 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.001 local terms energy: -154.908085 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -590.664145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832113 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.157 local terms energy: -158.075261 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -598.434030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555743 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.041 local terms energy: -159.496576 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -582.771891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.117959 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.001 local terms energy: -148.529240 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -581.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550474 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.613 local terms energy: -161.518980 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.222 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: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -569.990850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.990850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.245437 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.001 local terms energy: -144.185951 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -566.285706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.448374 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.006 local terms energy: -147.268354 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -511.054991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.054991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.043680 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.251 local terms energy: -121.911776 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -539.884293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.884293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.164700 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.034 local terms energy: -126.987855 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -611.865662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.865662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.240812 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.012 local terms energy: -167.313515 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -51.560 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -602.542094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.933035 (E_RNA) where: Base-Base interactions energy: -444.371 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.000 local terms energy: -158.561765 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.404 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -602.545955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.545955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.864117 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.003 local terms energy: -162.625516 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -594.865466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518739 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.239 local terms energy: -158.700618 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -589.726290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.726290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.949565 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.197 local terms energy: -158.196827 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -570.167998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274522 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.001 local terms energy: -144.270915 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -579.772935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045592 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -155.038636 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -561.699405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.699405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724127 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.010 local terms energy: -155.996489 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -560.885966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254363 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -158.038 Base-Backbone interact. energy: 0.343 local terms energy: -140.786463 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -47.635 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -486.414249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.414249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.352553 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.824 local terms energy: -120.959900 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -607.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.546278 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.035 local terms energy: -159.698213 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -601.650401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818382 (E_RNA) where: Base-Base interactions energy: -441.515 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.000 local terms energy: -160.302763 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -592.296717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.902267 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.001 local terms energy: -159.048909 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -48.332 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -593.724478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.156329 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.000 local terms energy: -162.273575 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -585.389995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642202 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.002 local terms energy: -161.319754 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -51.175 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -576.995818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.995818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.377066 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.006 local terms energy: -153.337351 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.694 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -567.191354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727998 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.002 local terms energy: -142.468799 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -563.835078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.835078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082188 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.273 local terms energy: -139.568626 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -549.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527280 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.173 local terms energy: -137.913283 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -492.071518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.071518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.218648 (E_RNA) where: Base-Base interactions energy: -370.565 where: short stacking energy: -140.845 Base-Backbone interact. energy: 0.976 local terms energy: -123.630024 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -606.522043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.522043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780681 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.013 local terms energy: -174.032341 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -602.432824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.432824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.715275 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.156 local terms energy: -164.493758 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -47.243 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: 284 Temperature: 1.000000 Total energy: -594.293369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674159 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.005 local terms energy: -159.650115 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -584.837668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.948834 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.003 local terms energy: -155.439944 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -588.908363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077337 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.017 local terms energy: -158.059919 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -577.279964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607503 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.219 local terms energy: -153.959139 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.258 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -570.222944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574813 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.587 local terms energy: -147.207947 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -555.263753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481065 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.002 local terms energy: -129.500735 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -46.966 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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -538.837541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252179 (E_RNA) where: Base-Base interactions energy: -393.991 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.004 local terms energy: -146.257764 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -489.235034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.235034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.930810 (E_RNA) where: Base-Base interactions energy: -371.246 where: short stacking energy: -134.946 Base-Backbone interact. energy: 1.200 local terms energy: -119.884598 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -607.481340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.857779 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.308 local terms energy: -168.863515 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -611.787784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.787784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.943610 (E_RNA) where: Base-Base interactions energy: -447.030 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.001 local terms energy: -164.912456 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -47.933 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -599.710903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285035 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.000 local terms energy: -163.303690 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.597 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: 285 Temperature: 1.050000 Total energy: -587.073713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445441 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.009 local terms energy: -150.463206 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -593.940120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148449 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.046 local terms energy: -158.775498 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.304 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -578.885290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.885290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048659 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.043 local terms energy: -147.723341 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -571.755530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.956916 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -157.626 Base-Backbone interact. energy: 1.021 local terms energy: -151.951523 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.099 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: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -567.513866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.983464 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.001 local terms energy: -131.755459 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -535.056457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.573365 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.712 local terms energy: -138.646761 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -492.426628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.426628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.354123 (E_RNA) where: Base-Base interactions energy: -366.148 where: short stacking energy: -139.038 Base-Backbone interact. energy: 3.192 local terms energy: -130.397734 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -34.632 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -602.681397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853929 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.001 local terms energy: -156.138908 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -607.999482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.427420 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.001 local terms energy: -165.802013 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.041 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: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -599.322455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393318 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.239 local terms energy: -157.531295 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -587.283478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413206 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.000 local terms energy: -150.158051 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -584.633785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162374 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.002 local terms energy: -155.526097 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -588.538605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857381 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.000 local terms energy: -152.813065 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -575.103578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.103578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.466104 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.043 local terms energy: -159.321069 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -47.814 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -560.414485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765865 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.488 local terms energy: -143.465385 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -528.604062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.604062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.003740 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.577 local terms energy: -137.820642 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -46.442 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -494.645063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.132627 (E_RNA) where: Base-Base interactions energy: -371.550 where: short stacking energy: -140.377 Base-Backbone interact. energy: 0.336 local terms energy: -124.919191 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -35.931 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: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -610.926982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.926982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.036645 (E_RNA) where: Base-Base interactions energy: -448.301 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.003 local terms energy: -162.732490 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -605.685871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868458 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.238 local terms energy: -165.218757 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -606.442858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724231 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.082 local terms energy: -175.895122 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -595.883111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.883111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963200 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.001 local terms energy: -156.950180 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -594.582115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977812 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.004 local terms energy: -158.439818 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -584.071376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234365 (E_RNA) where: Base-Base interactions energy: -442.909 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.001 local terms energy: -141.324263 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -567.779943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.912933 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.002 local terms energy: -149.440277 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -555.074771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573366 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.024 local terms energy: -145.005577 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -43.569 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -543.729729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.729729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.098676 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.016 local terms energy: -135.056949 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -42.373 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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -492.931210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.931210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.447709 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -135.112 Base-Backbone interact. energy: 0.603 local terms energy: -130.327027 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -36.701 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -608.875279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.875279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.230709 (E_RNA) where: Base-Base interactions energy: -449.495 where: short stacking energy: -178.409 Base-Backbone interact. energy: -0.001 local terms energy: -160.422991 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -602.584627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.584627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.705939 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.298 local terms energy: -157.554312 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -600.491786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.598998 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.001 local terms energy: -168.935642 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -584.195618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696571 (E_RNA) where: Base-Base interactions energy: -429.979 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.007 local terms energy: -154.711385 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -594.029511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.029511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219565 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.031878 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -587.517905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805351 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.240 local terms energy: -150.592782 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -552.135491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.650409 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.001 local terms energy: -133.496234 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -46.168 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -558.368400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.368400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.468540 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.124 local terms energy: -137.782997 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -50.413 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -544.994023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890582 (E_RNA) where: Base-Base interactions energy: -392.944 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.028 local terms energy: -152.918761 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -44.891 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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -482.703674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.703674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.280440 (E_RNA) where: Base-Base interactions energy: -369.379 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.228 local terms energy: -116.673078 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -610.297265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.532630 (E_RNA) where: Base-Base interactions energy: -445.935 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.163 local terms energy: -164.434464 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.525 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -605.170549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.170549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.654678 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.290 local terms energy: -170.159739 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -602.737369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012636 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.002 local terms energy: -163.776016 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.350 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: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.249769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339285 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.006 local terms energy: -149.779445 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -597.109053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302733 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.001 local terms energy: -153.901600 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -564.404453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.529088 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -160.260 Base-Backbone interact. energy: 0.460 local terms energy: -138.707810 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -574.824214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.824214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.232789 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.643 local terms energy: -153.334073 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.483 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -557.246000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.246000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999095 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.013 local terms energy: -143.850539 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -47.229 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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -559.106447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.599421 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.296 local terms energy: -140.000495 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -479.586680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.586680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.253170 (E_RNA) where: Base-Base interactions energy: -357.244 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.805 local terms energy: -124.204921 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -607.700319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892592 (E_RNA) where: Base-Base interactions energy: -441.458 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.006 local terms energy: -166.428919 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.754 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: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -607.777409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.777409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.850853 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.281 local terms energy: -163.019792 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -47.879 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -594.039165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.039165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374630 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.042 local terms energy: -154.069293 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -47.067 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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -592.550135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.550135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665085 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.002 local terms energy: -156.608846 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -581.748873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280786 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.455 local terms energy: -158.609788 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.925 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -567.536439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603929 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.020 local terms energy: -147.948512 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -47.879 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: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -567.365165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.365165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648829 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.006 local terms energy: -151.461194 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -562.502005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.502005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.858450 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.000 local terms energy: -151.633008 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -47.955 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -556.314971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.314971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704219 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.282 local terms energy: -144.273081 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.823 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: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -497.186850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.186850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.065984 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -141.317 Base-Backbone interact. energy: 0.135 local terms energy: -121.213252 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -36.358 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -613.357174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.357174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.491105 (E_RNA) where: Base-Base interactions energy: -447.827 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.156 local terms energy: -165.507692 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -619.029479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.029479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.176242 (E_RNA) where: Base-Base interactions energy: -451.158 where: short stacking energy: -179.742 Base-Backbone interact. energy: -0.000 local terms energy: -168.017906 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -603.674595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.796923 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.151 local terms energy: -162.779206 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -596.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.070939 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.001 local terms energy: -160.728448 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.167 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: 291 Temperature: 1.100000 Total energy: -579.692547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.927047 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.219 local terms energy: -146.611108 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -46.077 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: 291 Temperature: 1.150000 Total energy: -573.108594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.108594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446798 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.004 local terms energy: -152.117349 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -563.150603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788773 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.044 local terms energy: -140.268549 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -560.329111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664748 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.007 local terms energy: -146.964958 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -558.417038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.755763 (E_RNA) where: Base-Base interactions energy: -420.558 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.003 local terms energy: -138.195125 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -46.202 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -502.635934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.635934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.576421 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -140.585 Base-Backbone interact. energy: 1.764 local terms energy: -120.173191 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -616.730589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.730589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.968852 (E_RNA) where: Base-Base interactions energy: -451.617 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.001 local terms energy: -165.351387 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -49.580 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -605.337209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520687 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.041 local terms energy: -163.701267 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -595.263923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715586 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.001 local terms energy: -158.839646 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -602.633789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.633789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924184 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.000 local terms energy: -161.132864 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -590.552364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800541 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.002 local terms energy: -159.632792 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -574.858047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.145346 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.412 local terms energy: -145.023924 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -575.044898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.044898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231283 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.042 local terms energy: -150.334939 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -565.780520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946401 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.004 local terms energy: -134.606648 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -49.285 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -556.762221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193982 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.056 local terms energy: -139.168173 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -509.179328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.179328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.241659 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.933 local terms energy: -116.080251 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -617.703757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.703757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.794639 (E_RNA) where: Base-Base interactions energy: -447.589 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.001 local terms energy: -170.204410 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -609.738269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.738269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.060328 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.731 local terms energy: -167.107078 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -612.105571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.105571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.457421 (E_RNA) where: Base-Base interactions energy: -450.596 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.122 local terms energy: -161.739667 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.750 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -598.720363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934519 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.001 local terms energy: -163.121745 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -577.596143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393350 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.002 local terms energy: -149.737732 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -570.144191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723608 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.003 local terms energy: -144.428087 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -50.840 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -575.539884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.934286 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.008 local terms energy: -155.066827 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -568.103477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.103477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.382223 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.124 local terms energy: -152.268157 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.597 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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -555.974648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.974648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306775 (E_RNA) where: Base-Base interactions energy: -411.791 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.021 local terms energy: -144.494519 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -484.437960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.437960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153793 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -135.653 Base-Backbone interact. energy: 0.017 local terms energy: -123.882820 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -36.731 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: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -608.599660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.599660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.700237 (E_RNA) where: Base-Base interactions energy: -453.226 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.001 local terms energy: -155.473225 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -608.323831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.323831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.602768 (E_RNA) where: Base-Base interactions energy: -449.181 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.239 local terms energy: -159.182575 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.151 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: 294 Temperature: 1.000000 Total energy: -591.403608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676986 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.002 local terms energy: -158.334051 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -49.418 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -588.748497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.748497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.062200 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.002 local terms energy: -156.212257 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.408 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -582.761132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.015618 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.001 local terms energy: -138.161787 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -573.444169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.444169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642590 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.000 local terms energy: -141.892075 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -46.551 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -582.018424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.394911 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.008 local terms energy: -152.957704 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -565.512433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758278 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.217 local terms energy: -152.886543 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -564.140906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.646261 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.001 local terms energy: -146.331054 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -47.608 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: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -491.781726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.781726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.637974 (E_RNA) where: Base-Base interactions energy: -367.895 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.724 local terms energy: -125.018328 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -610.276973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.276973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.522818 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.000 local terms energy: -166.765811 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -604.963621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144640 (E_RNA) where: Base-Base interactions energy: -443.065 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.000 local terms energy: -162.079747 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -598.693405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.693405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848473 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.002 local terms energy: -159.569593 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.998 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: 295 Temperature: 1.050000 Total energy: -596.685786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.103356 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.945 local terms energy: -155.177492 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -583.625209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.799276 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.009 local terms energy: -147.748835 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -582.971815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308560 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.003 local terms energy: -150.489306 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -575.689815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797787 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.295 local terms energy: -151.188671 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -46.675 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: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -569.862745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.862745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107055 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -159.658 Base-Backbone interact. energy: 1.173 local terms energy: -148.057179 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.294 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -555.400173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.002762 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.000 local terms energy: -149.991643 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -493.113285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.113285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.981604 (E_RNA) where: Base-Base interactions energy: -368.341 where: short stacking energy: -138.367 Base-Backbone interact. energy: -0.843 local terms energy: -124.796681 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -617.532154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.532154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.634319 (E_RNA) where: Base-Base interactions energy: -445.642 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.000 local terms energy: -171.992213 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -607.675041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.675041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180622 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.001 local terms energy: -169.214731 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -608.108843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.259944 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.699271 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.364 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -593.259695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676486 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.156 local terms energy: -157.147033 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -582.212223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.481730 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.001 local terms energy: -158.987637 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -578.037206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.313084 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.001 local terms energy: -147.080008 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.481 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: 296 Temperature: 1.200000 Total energy: -570.825842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.825842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.116561 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.240 local terms energy: -146.942827 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -567.392094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.392094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797425 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.042 local terms energy: -147.955693 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -545.392294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.653147 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.006 local terms energy: -128.123429 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -492.746113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.746113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.351438 (E_RNA) where: Base-Base interactions energy: -369.908 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.919 local terms energy: -122.525402 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -617.808344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.808344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.335958 (E_RNA) where: Base-Base interactions energy: -448.869 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.001 local terms energy: -169.466103 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -603.374635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.374635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459532 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.001 local terms energy: -162.346935 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.489 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -603.862085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.862085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.002062 (E_RNA) where: Base-Base interactions energy: -447.710 where: short stacking energy: -174.136 Base-Backbone interact. energy: -0.000 local terms energy: -156.355847 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -580.629987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.101477 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.043 local terms energy: -152.499175 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -583.143905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562792 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.003 local terms energy: -147.564912 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.973 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -567.763241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.763241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.113150 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -157.087 Base-Backbone interact. energy: 3.299 local terms energy: -148.484952 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -585.875768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426431 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.042 local terms energy: -155.336589 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.511 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -574.089612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603451 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.157 local terms energy: -158.296103 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -48.160 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -546.811216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.118837 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.003 local terms energy: -134.251260 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -492.029468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.488552 (E_RNA) where: Base-Base interactions energy: -371.670 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.819 local terms energy: -123.999136 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -612.891525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.891525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.307520 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.650 local terms energy: -163.845972 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -50.901 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -596.630404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.819936 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.044 local terms energy: -161.103060 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -607.278483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.278483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.745074 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.042 local terms energy: -167.292295 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -580.006322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.383604 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.002 local terms energy: -151.916414 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -45.734 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: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -585.327629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.597912 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.211 local terms energy: -157.273637 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -582.399404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.623613 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.017 local terms energy: -151.858702 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.478 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -568.890795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.890795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236340 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.004 local terms energy: -139.024729 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -572.056254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403758 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.877 local terms energy: -147.885733 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -543.459068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.459068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.831058 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.037 local terms energy: -135.239702 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -493.573699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.573699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.275265 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -145.153 Base-Backbone interact. energy: 4.060 local terms energy: -110.948996 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.647235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.647235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.101196 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.001 local terms energy: -167.035005 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.214 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -610.409362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.816473 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.047 local terms energy: -167.426644 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.796 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -598.819154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102485 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.001 local terms energy: -161.076451 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -595.027631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745216 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.001 local terms energy: -157.210225 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -50.764 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -584.012871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.012871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259932 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -167.129 Base-Backbone interact. energy: 0.702 local terms energy: -142.717095 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -48.283 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: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -587.784224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.898044 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.003 local terms energy: -148.887318 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.209 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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -574.779771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.779771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.106487 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.002 local terms energy: -156.547306 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -542.739318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.739318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.112510 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -153.719 Base-Backbone interact. energy: 1.951 local terms energy: -144.410602 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -49.337 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: 299 Temperature: 1.300000 Total energy: -556.075319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.645353 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.616 local terms energy: -135.332264 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -499.242901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.896657 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -141.952 Base-Backbone interact. energy: 0.169 local terms energy: -126.568201 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -619.733572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.733572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.826237 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.630 local terms energy: -175.313045 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.851 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: 300 Temperature: 0.950000 Total energy: -610.892012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.892012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.195248 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.001 local terms energy: -169.036765 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -52.087 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -604.189196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.598668 (E_RNA) where: Base-Base interactions energy: -448.111 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.122 local terms energy: -156.365830 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -599.659453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.659453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216009 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.001 local terms energy: -167.256276 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -598.472835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.833057 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.164 local terms energy: -162.303763 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -569.984990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.248157 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -162.086 Base-Backbone interact. energy: 0.728 local terms energy: -148.882076 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -556.821807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.821807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705502 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -161.637 Base-Backbone interact. energy: 0.612 local terms energy: -143.840407 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -47.441 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -565.430079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.430079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.613433 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.412 local terms energy: -151.868741 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -568.192410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.192410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892272 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.002 local terms energy: -141.454933 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -498.893467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.893467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.465385 (E_RNA) where: Base-Base interactions energy: -380.089 where: short stacking energy: -143.796 Base-Backbone interact. energy: 3.296 local terms energy: -123.527246 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -619.472410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.472410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.593051 (E_RNA) where: Base-Base interactions energy: -451.624 where: short stacking energy: -182.061 Base-Backbone interact. energy: -0.000 local terms energy: -167.968965 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -611.973619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.973619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156231 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -174.397 Base-Backbone interact. energy: -0.041 local terms energy: -165.563935 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -603.513595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.156468 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.003 local terms energy: -168.190509 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -593.308950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.308950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.052384 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.163 local terms energy: -159.204305 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -51.384 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -586.426745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014707 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.696 local terms energy: -144.329233 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -47.050 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -571.538929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993892 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.615 local terms energy: -136.101370 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -579.390552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.390552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.625793 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.239 local terms energy: -150.047105 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -48.641 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -567.897096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.363882 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.005 local terms energy: -149.901063 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -539.082490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.082490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.936656 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.038 local terms energy: -131.414478 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -510.558373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.558373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.149803 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -143.308 Base-Backbone interact. energy: 2.043 local terms energy: -122.034516 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -613.691876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.691876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.814687 (E_RNA) where: Base-Base interactions energy: -450.976 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.200 local terms energy: -163.199802 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.123 (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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -603.094944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511351 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -175.329 Base-Backbone interact. energy: -0.044 local terms energy: -164.493691 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -607.313513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429492 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.004 local terms energy: -168.418080 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -595.644289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.644289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.170451 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.042 local terms energy: -157.138787 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -593.537239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.537239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.877902 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.002 local terms energy: -158.409057 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.355 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -582.584696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942051 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -149.827268 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -575.592580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888390 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.000 local terms energy: -151.554712 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -559.263388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.263388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.265701 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.000 local terms energy: -143.545740 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.666 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -561.761350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.761350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407616 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.002 local terms energy: -150.109238 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -502.251600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.251600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.971748 (E_RNA) where: Base-Base interactions energy: -382.010 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.794 local terms energy: -120.168054 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -39.600 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -608.148005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.148005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431264 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.002 local terms energy: -160.516373 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -602.498972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.498972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651646 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.001 local terms energy: -161.648681 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -599.492145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827429 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.618 local terms energy: -160.077025 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -596.825065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088959 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.001 local terms energy: -162.458461 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -585.427901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875235 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.001 local terms energy: -155.835512 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -580.461795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.461795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.774644 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.000 local terms energy: -156.297114 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -578.094433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.094433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446751 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.001 local terms energy: -156.673853 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -557.370843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.370843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654123 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.123 local terms energy: -145.301380 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -48.922 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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -560.874036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.874036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.966071 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.323 local terms energy: -139.354282 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -505.406451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.406451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.810923 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -146.737 Base-Backbone interact. energy: -1.051 local terms energy: -117.084267 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -625.072305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.072305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.275833 (E_RNA) where: Base-Base interactions energy: -457.578 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.043 local terms energy: -167.654788 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -50.667 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -600.026898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.026898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.360900 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.165 local terms energy: -163.412814 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -598.686666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.686666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.025797 (E_RNA) where: Base-Base interactions energy: -442.835 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.001 local terms energy: -156.189920 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -51.277 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -598.751444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886851 (E_RNA) where: Base-Base interactions energy: -449.103 where: short stacking energy: -176.250 Base-Backbone interact. energy: -0.000 local terms energy: -149.783961 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -48.327 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -587.587867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.847319 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.006 local terms energy: -149.102602 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -588.606964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.606964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973142 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.239 local terms energy: -157.895177 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.393 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: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -574.437617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.554158 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.034 local terms energy: -148.306380 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.480 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -562.866834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.866834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093360 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.002 local terms energy: -144.900815 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -566.105662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.386708 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.004 local terms energy: -142.238392 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -484.762254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.762254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.621058 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.059 local terms energy: -107.596692 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -34.380 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -611.333476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.333476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.480029 (E_RNA) where: Base-Base interactions energy: -448.408 where: short stacking energy: -176.653 Base-Backbone interact. energy: -0.002 local terms energy: -163.832767 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -601.401630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.401630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606089 (E_RNA) where: Base-Base interactions energy: -437.378 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.012 local terms energy: -164.216888 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -50.912 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -602.660753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.660753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.698697 (E_RNA) where: Base-Base interactions energy: -445.601 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.000 local terms energy: -157.097846 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.497 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -580.818338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.918758 (E_RNA) where: Base-Base interactions energy: -433.590 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.001 local terms energy: -147.327626 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -593.839322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.839322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170298 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.001 local terms energy: -158.481679 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -575.608460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042189 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.002 local terms energy: -144.397690 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -48.709 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: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -582.746699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870551 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.006 local terms energy: -159.544756 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -572.493191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684943 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.124 local terms energy: -150.360558 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -560.168883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551076 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.012 local terms energy: -133.152705 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -505.153294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.153294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.811909 (E_RNA) where: Base-Base interactions energy: -378.502 where: short stacking energy: -137.906 Base-Backbone interact. energy: -0.091 local terms energy: -127.219168 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -39.797 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: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -608.195534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403729 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.000 local terms energy: -159.291759 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.092 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: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -608.500453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.742263 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -175.180 Base-Backbone interact. energy: -0.042 local terms energy: -163.309026 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.398 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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -596.876054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.680019 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.001 local terms energy: -163.660910 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -597.405737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016858 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.041 local terms energy: -155.319971 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -48.924 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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -585.962077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.328209 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.289 local terms energy: -162.286361 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -584.156646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.156646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499388 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.577 local terms energy: -162.768044 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -588.508150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.508150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663676 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.279 local terms energy: -153.516909 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -576.282504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.282504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682999 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.000 local terms energy: -151.436120 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -558.423723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669144 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.050 local terms energy: -137.678008 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -499.132117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.132117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.714014 (E_RNA) where: Base-Base interactions energy: -367.163 where: short stacking energy: -146.953 Base-Backbone interact. energy: 0.110 local terms energy: -133.660496 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 1.582 (S_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: 307 Temperature: 0.900000 Total energy: -603.018626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139077 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.001 local terms energy: -162.577018 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -607.524866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.639346 (E_RNA) where: Base-Base interactions energy: -446.332 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.298 local terms energy: -161.009108 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -587.958022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.958022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070571 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.001 local terms energy: -154.833269 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -598.944056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.944056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385653 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.000 local terms energy: -165.668598 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -593.542714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.542714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001086 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.000 local terms energy: -159.019154 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -587.072194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347298 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.000 local terms energy: -155.182937 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -586.095202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377282 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.000 local terms energy: -164.222409 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -561.729658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.259499 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.414 local terms energy: -154.254402 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.613 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: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -576.720578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.720578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013963 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -165.546 Base-Backbone interact. energy: 0.113 local terms energy: -146.403902 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -48.907 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -514.117666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.117666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.617162 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -141.355 Base-Backbone interact. energy: 0.173 local terms energy: -129.712030 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -615.024326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.024326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.239489 (E_RNA) where: Base-Base interactions energy: -452.708 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.000 local terms energy: -162.530854 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -603.200981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.200981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.473447 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.001 local terms energy: -165.514220 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -601.177639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460281 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -175.538 Base-Backbone interact. energy: -0.239 local terms energy: -157.337849 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -587.759522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939502 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.577 local terms energy: -156.762176 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -580.100049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885112 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.056 local terms energy: -151.465189 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -575.034192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267495 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.010 local terms energy: -142.887179 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -45.513 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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -572.767092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.004379 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.005 local terms energy: -146.002960 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -47.149 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: 308 Temperature: 1.250000 Total energy: -550.176286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.176286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.636124 (E_RNA) where: Base-Base interactions energy: -409.971 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.409 local terms energy: -140.256021 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -46.787 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: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -554.057176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.315548 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.006 local terms energy: -132.705644 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -46.825 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -503.133060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.133060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.673774 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -140.213 Base-Backbone interact. energy: 0.993 local terms energy: -122.038561 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -38.407 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -610.046884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.046884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.142905 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.002 local terms energy: -165.493326 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -608.567248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.567248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874624 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.000 local terms energy: -167.135826 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -600.005441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382544 (E_RNA) where: Base-Base interactions energy: -450.301 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.011 local terms energy: -150.260942 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -593.031896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334641 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.001 local terms energy: -155.759262 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -576.927248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088596 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.003 local terms energy: -152.573671 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -592.408611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.214929 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.578 local terms energy: -163.490328 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -570.817257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186860 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.008 local terms energy: -140.244652 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -562.584080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.070297 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.006 local terms energy: -141.878276 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -547.459203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.459203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884272 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.238 local terms energy: -145.347065 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -483.065889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.065889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.032436 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -137.914 Base-Backbone interact. energy: -0.625 local terms energy: -111.940518 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -615.874701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.874701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.192227 (E_RNA) where: Base-Base interactions energy: -450.168 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.001 local terms energy: -166.023544 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.354 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: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -605.677454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023466 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.001 local terms energy: -165.369772 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -600.865199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.865199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428594 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.156 local terms energy: -157.936069 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.563 (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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -596.735757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.992905 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.342 local terms energy: -156.510920 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -587.550399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933907 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.002 local terms energy: -165.700444 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.230 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -580.328612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.657153 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.292 local terms energy: -148.714731 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -576.330884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684346 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.475 local terms energy: -146.408580 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -563.749376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587341 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.030 local terms energy: -146.100721 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.236 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -490.683143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.683143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.146508 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -129.591 Base-Backbone interact. energy: 3.520 local terms energy: -122.902930 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -36.221 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: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -541.477338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.477338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.895976 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.003 local terms energy: -133.659285 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -610.698569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.698569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.892267 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -176.060 Base-Backbone interact. energy: -0.003 local terms energy: -161.164834 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.786 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -611.834748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.834748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.172820 (E_RNA) where: Base-Base interactions energy: -446.851 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.001 local terms energy: -165.321194 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -52.320 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -603.924443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.197145 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.000 local terms energy: -169.041292 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -587.907572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.907572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.336873 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.123 local terms energy: -146.184665 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -591.333733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691120 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.000 local terms energy: -167.497307 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.351 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -568.678007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828489 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.003 local terms energy: -151.231787 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -561.794688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883208 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.003 local terms energy: -136.397217 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -47.819 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -570.933144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059962 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.002 local terms energy: -143.114813 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -504.374078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.374078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226003 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -145.390 Base-Backbone interact. energy: 5.236 local terms energy: -126.827717 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -38.642 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -563.761274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863091 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.006 local terms energy: -148.846180 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -607.857891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.146209 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.001 local terms energy: -164.420049 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.876 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -609.466285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.466285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.862028 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.001 local terms energy: -171.265029 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -600.679580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.006960 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.001 local terms energy: -158.101190 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.813 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: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -597.853024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006481 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.001 local terms energy: -161.298735 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -576.726421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.848599 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -154.656301 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -578.588407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.953493 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.055 local terms energy: -155.020391 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -568.031769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.031769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508964 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.002 local terms energy: -150.947023 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -51.377 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: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -568.193900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451180 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.003 local terms energy: -151.867957 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -560.317574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626543 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.004 local terms energy: -144.869664 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.965 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -513.325818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.325818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.866571 (E_RNA) where: Base-Base interactions energy: -380.479 where: short stacking energy: -146.325 Base-Backbone interact. energy: 0.578 local terms energy: -133.965317 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -39.583 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: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -608.774840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.774840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.791281 (E_RNA) where: Base-Base interactions energy: -448.026 where: short stacking energy: -173.845 Base-Backbone interact. energy: -0.044 local terms energy: -160.721470 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -607.637352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.637352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.991004 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.002 local terms energy: -166.787618 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -599.173233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.568385 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.076 local terms energy: -163.327623 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.418041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.069913 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.000 local terms energy: -158.356475 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.148 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -590.089093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.438346 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.042 local terms energy: -159.434309 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -572.289790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691708 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.043 local terms energy: -147.355270 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -49.103 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -572.151373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.151373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.519327 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -162.094 Base-Backbone interact. energy: 2.267 local terms energy: -153.550817 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.328 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -571.928630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.928630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.231348 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.001 local terms energy: -143.956040 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -564.347646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.347646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544267 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.000 local terms energy: -139.170764 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -491.858491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.858491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.867955 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.456 local terms energy: -116.315891 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.009 (S_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: 314 Temperature: 0.900000 Total energy: -616.196138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.196138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257259 (E_RNA) where: Base-Base interactions energy: -448.975 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.001 local terms energy: -167.281838 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -604.803947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.803947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408095 (E_RNA) where: Base-Base interactions energy: -449.961 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.002 local terms energy: -156.278008 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -595.358507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740823 (E_RNA) where: Base-Base interactions energy: -438.097 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.479 local terms energy: -157.165560 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -584.859582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.423923 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.003 local terms energy: -155.536430 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.442 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -586.250524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578231 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.575 local terms energy: -159.603809 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -573.401524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634721 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.003 local terms energy: -155.001703 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -577.146476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.325105 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.011 local terms energy: -144.750170 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.400 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -565.969336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088894 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.787 local terms energy: -143.327324 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.754 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -567.375050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.972876 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.530 local terms energy: -147.193921 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -501.493709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.493709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.250612 (E_RNA) where: Base-Base interactions energy: -387.910 where: short stacking energy: -148.563 Base-Backbone interact. energy: 3.648 local terms energy: -120.988662 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -39.481 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: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -614.192073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.192073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.625243 (E_RNA) where: Base-Base interactions energy: -455.324 where: short stacking energy: -178.062 Base-Backbone interact. energy: -0.486 local terms energy: -158.815026 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -50.966 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -611.986409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.986409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.087672 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.006 local terms energy: -170.250016 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -599.032955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.032955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.242956 (E_RNA) where: Base-Base interactions energy: -440.044 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.000 local terms energy: -161.648891 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -585.002226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165911 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.000 local terms energy: -165.827987 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -596.619266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924867 (E_RNA) where: Base-Base interactions energy: -440.968 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.000 local terms energy: -155.956198 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -581.680915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.306127 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.122 local terms energy: -154.640186 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.163 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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -564.978650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.557063 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.002 local terms energy: -137.688946 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -576.055703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665720 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.001 local terms energy: -147.509555 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -567.290287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822591 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.000 local terms energy: -145.485996 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -486.870888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.870888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.531918 (E_RNA) where: Base-Base interactions energy: -372.857 where: short stacking energy: -136.447 Base-Backbone interact. energy: 2.213 local terms energy: -116.887677 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.529543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.529543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.780615 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.000 local terms energy: -170.620062 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -600.344944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.344944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817378 (E_RNA) where: Base-Base interactions energy: -445.075 where: short stacking energy: -177.509 Base-Backbone interact. energy: -0.004 local terms energy: -155.737907 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.905 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -583.331790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902030 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.008 local terms energy: -155.069406 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -592.808467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.808467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215085 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.001 local terms energy: -158.299111 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -587.290414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460449 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.002 local terms energy: -157.344998 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -576.370405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953862 (E_RNA) where: Base-Base interactions energy: -423.564 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.411 local terms energy: -152.978648 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.308 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -567.914405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116608 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.010 local terms energy: -145.732571 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -47.386 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: 316 Temperature: 1.250000 Total energy: -553.308420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560675 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.001 local terms energy: -137.456846 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -510.709309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.709309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.856208 (E_RNA) where: Base-Base interactions energy: -371.057 where: short stacking energy: -134.166 Base-Backbone interact. energy: -1.543 local terms energy: -139.255414 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -558.149726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.149726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447503 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.003 local terms energy: -130.763305 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -47.591 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: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -618.067195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.067195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.384777 (E_RNA) where: Base-Base interactions energy: -447.418 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.212 local terms energy: -170.755092 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.322 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -604.325795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576331 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.001 local terms energy: -159.965147 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.119 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: 317 Temperature: 1.000000 Total energy: -597.476735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.699081 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.576 local terms energy: -164.338008 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -595.476776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680906 (E_RNA) where: Base-Base interactions energy: -443.031 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.041 local terms energy: -152.609242 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -591.718080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.307111 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.004 local terms energy: -152.662646 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -576.962491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854318 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.001 local terms energy: -148.884231 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -47.565 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -568.484125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.484125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.797627 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.002 local terms energy: -166.122573 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -516.548036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.548036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.159496 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.721 local terms energy: -126.957160 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -538.120508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.120508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.492934 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.002 local terms energy: -118.097105 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -541.488447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.488447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.734182 (E_RNA) where: Base-Base interactions energy: -404.643 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.002 local terms energy: -137.088704 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -50.491 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -614.253422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.253422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.634707 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.005 local terms energy: -168.496435 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -608.939163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.939163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589496 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -176.298 Base-Backbone interact. energy: -0.001 local terms energy: -166.553505 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -595.876787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.876787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149369 (E_RNA) where: Base-Base interactions energy: -443.340 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.000 local terms energy: -152.809201 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -598.868815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057804 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.000 local terms energy: -164.001273 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.802 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -585.053665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347505 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.280 local terms energy: -151.749612 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.038 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: 318 Temperature: 1.150000 Total energy: -580.729302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.729302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236284 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.002 local terms energy: -145.282764 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -579.918648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053802 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.002 local terms energy: -156.735928 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.533 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -523.847868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.847868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.046275 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.008 local terms energy: -148.615526 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -549.844290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.844290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.116081 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.291 local terms energy: -129.505266 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -533.805639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.805639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111970 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.013 local terms energy: -131.444509 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -609.320255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.320255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.534023 (E_RNA) where: Base-Base interactions energy: -450.027 where: short stacking energy: -179.503 Base-Backbone interact. energy: -0.000 local terms energy: -159.506685 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -52.174 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -606.472597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.472597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916158 (E_RNA) where: Base-Base interactions energy: -445.090 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.001 local terms energy: -161.825264 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -599.932828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.932828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.130187 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.213 local terms energy: -157.696343 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -596.532159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.532159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.975488 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.009 local terms energy: -154.148867 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.547 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: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -600.548821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.771516 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.000 local terms energy: -159.849565 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.815 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: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -573.907598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315504 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.002 local terms energy: -147.545342 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -567.489350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861901 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.005 local terms energy: -139.664166 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.907 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -551.970887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682409 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.058 local terms energy: -147.870237 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -511.122048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.122048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.797764 (E_RNA) where: Base-Base interactions energy: -377.721 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.429 local terms energy: -133.647467 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -537.530467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.530467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.094309 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.318 local terms energy: -129.085903 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -45.416 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -610.548436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681505 (E_RNA) where: Base-Base interactions energy: -447.353 where: short stacking energy: -175.753 Base-Backbone interact. energy: -0.044 local terms energy: -163.284247 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.018 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -607.232252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.232252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.627587 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.001 local terms energy: -169.101204 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -603.960501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.441314 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.000 local terms energy: -162.190828 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.609 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -585.736680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819766 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.001 local terms energy: -152.464759 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -591.105470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585753 (E_RNA) where: Base-Base interactions energy: -431.124 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.279 local terms energy: -160.182169 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.094 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: 320 Temperature: 1.150000 Total energy: -585.057896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246744 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.004 local terms energy: -151.043135 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -51.328 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: 320 Temperature: 1.200000 Total energy: -561.554961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.554961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693788 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.010 local terms energy: -140.330149 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -44.766 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -569.122103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370654 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.002 local terms energy: -149.229509 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.197 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -540.893150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109669 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.005 local terms energy: -123.144140 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -496.752479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.752479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.672723 (E_RNA) where: Base-Base interactions energy: -368.986 where: short stacking energy: -132.621 Base-Backbone interact. energy: 0.221 local terms energy: -130.907908 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -616.064706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.064706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.225255 (E_RNA) where: Base-Base interactions energy: -448.122 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.008 local terms energy: -168.094760 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -607.766400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959006 (E_RNA) where: Base-Base interactions energy: -445.131 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.000 local terms energy: -162.827400 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -596.456993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616020 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.013 local terms energy: -159.406829 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -581.639968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929948 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.006 local terms energy: -148.988207 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -51.093 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -588.150728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.150728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430710 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.001 local terms energy: -150.339224 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -573.305143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872954 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.001 local terms energy: -149.769577 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -576.564065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761091 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.000 local terms energy: -156.767073 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.834 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: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -560.959070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536485 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.015 local terms energy: -145.249169 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.482 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -541.926353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.196753 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.151 local terms energy: -140.010082 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -497.569373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.569373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.017098 (E_RNA) where: Base-Base interactions energy: -378.204 where: short stacking energy: -138.556 Base-Backbone interact. energy: 3.182 local terms energy: -122.994881 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -37.251 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -613.960527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.960527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251980 (E_RNA) where: Base-Base interactions energy: -450.563 where: short stacking energy: -175.468 Base-Backbone interact. energy: -0.002 local terms energy: -163.687007 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -605.877171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042338 (E_RNA) where: Base-Base interactions energy: -449.481 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.001 local terms energy: -156.560409 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -598.705720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178484 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.005 local terms energy: -163.820923 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -50.484 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: 322 Temperature: 1.050000 Total energy: -588.949504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.949504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017809 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.001 local terms energy: -145.383516 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -572.581253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.581253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.938814 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.032 local terms energy: -147.457116 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -578.051239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.051239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.184732 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.002 local terms energy: -151.884708 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -579.910743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.910743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062709 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.642 local terms energy: -140.944475 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -562.102354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912820 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.206 local terms energy: -146.250789 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -544.279309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.616463 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.124 local terms energy: -128.342179 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -45.860 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: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -498.739395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.739395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222862 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -138.918 Base-Backbone interact. energy: 1.574 local terms energy: -132.722068 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -35.447 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -604.653284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.653284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185503 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.003 local terms energy: -158.738911 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.767 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -602.572218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.572218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718169 (E_RNA) where: Base-Base interactions energy: -442.225 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.592 local terms energy: -159.901631 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -601.774604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798317 (E_RNA) where: Base-Base interactions energy: -444.495 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.002 local terms energy: -157.301436 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -51.000 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -599.109482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291571 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.004 local terms energy: -158.548607 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -569.969252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194847 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.002 local terms energy: -144.682515 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -592.925989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.384556 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.001 local terms energy: -161.343946 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -584.391460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707538 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.156 local terms energy: -150.527448 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.177 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -559.342433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.342433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.118262 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.001 local terms energy: -140.219336 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -557.091686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.091686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.573096 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.160 local terms energy: -151.049177 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -497.579524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.579524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.309249 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -137.849 Base-Backbone interact. energy: 7.666 local terms energy: -134.610058 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -606.825349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410316 (E_RNA) where: Base-Base interactions energy: -449.517 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.158 local terms energy: -157.734818 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -48.326 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -605.673592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.049285 (E_RNA) where: Base-Base interactions energy: -445.362 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.157 local terms energy: -160.530321 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -604.494369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.494369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546485 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.000 local terms energy: -165.692645 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.396898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.396898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652296 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.001 local terms energy: -153.158535 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -578.984474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.615819 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.360 local terms energy: -156.166689 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -593.141053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248327 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.045 local terms energy: -153.950203 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -568.619707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.282382 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.754 local terms energy: -151.161700 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.664 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: 324 Temperature: 1.250000 Total energy: -556.632300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.632300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988460 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.001 local terms energy: -144.557158 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -564.445461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.445461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944162 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.002 local terms energy: -152.461790 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -502.080092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.080092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.742255 (E_RNA) where: Base-Base interactions energy: -384.070 where: short stacking energy: -144.950 Base-Backbone interact. energy: 0.660 local terms energy: -120.331517 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 1.662 (S_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: 325 Temperature: 0.900000 Total energy: -617.639515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.639515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.811908 (E_RNA) where: Base-Base interactions energy: -449.278 where: short stacking energy: -176.759 Base-Backbone interact. energy: -0.003 local terms energy: -168.531447 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -602.492692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.492692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.616357 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.002 local terms energy: -163.889176 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -596.702308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166581 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.041 local terms energy: -155.642681 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -587.094045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427697 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.001 local terms energy: -148.822304 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -590.176519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.668538 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.002 local terms energy: -157.087425 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.581 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -578.010705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.010705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.354189 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.001 local terms energy: -144.067661 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.048 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: 325 Temperature: 1.200000 Total energy: -578.610374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832863 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.001 local terms energy: -152.183313 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -46.878 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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -551.061939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.061939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.582337 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.004 local terms energy: -123.585400 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -557.996421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.224739 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.316 local terms energy: -141.091888 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -44.617 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -497.800515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.966991 (E_RNA) where: Base-Base interactions energy: -372.774 where: short stacking energy: -137.545 Base-Backbone interact. energy: -0.502 local terms energy: -125.691764 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.198830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.198830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.386769 (E_RNA) where: Base-Base interactions energy: -445.108 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.000 local terms energy: -164.277982 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -49.681 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -604.648824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.062657 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.041 local terms energy: -166.593053 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.949 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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -591.569964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.569964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733266 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.320 local terms energy: -155.239742 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -590.012032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.012032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287994 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.001 local terms energy: -151.958891 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -587.238320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349376 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.001 local terms energy: -159.424244 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -581.869299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389865 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.002 local terms energy: -158.633699 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -573.435850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.435850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668295 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.000 local terms energy: -154.727668 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -568.499370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.499370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791340 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.001 local terms energy: -149.755889 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -514.708499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.708499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.728739 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -142.264 Base-Backbone interact. energy: 1.528 local terms energy: -142.969772 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 2.020 (S_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: 326 Temperature: 1.350000 Total energy: -554.276191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.239770 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.019 local terms energy: -147.233479 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.221103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.221103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.468999 (E_RNA) where: Base-Base interactions energy: -450.724 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.001 local terms energy: -160.779917 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.248 (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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.705630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.705630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.830530 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.322 local terms energy: -157.614484 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -600.668353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055053 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.002 local terms energy: -164.044351 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.310 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: 327 Temperature: 1.050000 Total energy: -595.656973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.775837 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.001 local terms energy: -163.069728 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -584.157504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.640353 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.002 local terms energy: -152.357018 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -584.714993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.714993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300070 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.596 local terms energy: -155.551221 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.779 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -565.907327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990123 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.003 local terms energy: -144.069472 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -46.473 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -566.080854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.237992 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.000 local terms energy: -146.938816 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -501.409105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.409105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.386120 (E_RNA) where: Base-Base interactions energy: -379.213 where: short stacking energy: -140.516 Base-Backbone interact. energy: 1.106 local terms energy: -125.279591 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 1.977 (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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -544.301211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.301211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.693826 (E_RNA) where: Base-Base interactions energy: -394.851 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.030 local terms energy: -149.813587 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.611688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.611688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.788247 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.001 local terms energy: -164.823678 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -599.609712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.609712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.744045 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.001 local terms energy: -157.290109 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -595.225014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.225014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424314 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.004 local terms energy: -165.830909 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -586.508926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592787 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.001 local terms energy: -146.027188 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -588.594050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.594050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929526 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.001 local terms energy: -151.443027 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -579.642147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914179 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.013 local terms energy: -138.321505 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -49.968 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: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -572.781289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425880 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.165 local terms energy: -145.638165 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -46.898 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -566.501976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086400 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.041 local terms energy: -146.745033 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.335 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: 328 Temperature: 1.300000 Total energy: -555.011653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.011653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.410795 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.045 local terms energy: -128.773225 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -49.071 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -501.733541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.733541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.202751 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -143.295 Base-Backbone interact. energy: 3.828 local terms energy: -123.897583 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -615.484401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.484401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.685302 (E_RNA) where: Base-Base interactions energy: -451.042 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.000 local terms energy: -164.642642 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -603.036838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.036838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234545 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.001 local terms energy: -165.776078 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.133117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365335 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.002 local terms energy: -155.776262 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -602.353154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783516 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.001 local terms energy: -164.589927 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -579.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394503 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.013 local terms energy: -143.714853 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -47.996 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -577.533422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.797056 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.801 local terms energy: -143.580840 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -47.911 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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -579.512018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806725 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.319 local terms energy: -147.401344 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -561.855963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.273175 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.227 local terms energy: -142.483527 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -555.594014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.594014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.373568 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.000 local terms energy: -147.005777 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -504.219144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.746467 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -142.343 Base-Backbone interact. energy: 1.036 local terms energy: -123.336493 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -40.664 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -615.886546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.886546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.195909 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.290 local terms energy: -170.394829 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -604.528288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.528288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.015322 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.000 local terms energy: -163.985926 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.247 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: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -598.553162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.553162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.134348 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.006 local terms energy: -158.081966 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -598.043083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.345448 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.000 local terms energy: -158.005144 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -49.357 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: 330 Temperature: 1.100000 Total energy: -591.380069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.380069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001213 (E_RNA) where: Base-Base interactions energy: -435.101 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.290 local terms energy: -156.610646 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -580.865417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637739 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.155 local terms energy: -156.184279 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -567.923042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432495 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.165 local terms energy: -141.600325 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -568.381877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.683367 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.215 local terms energy: -142.092491 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.716 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -520.688410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.688410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.311680 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -144.446 Base-Backbone interact. energy: 3.716 local terms energy: -142.659371 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -41.252 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -551.856035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.856035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.301019 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.001 local terms energy: -138.581746 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -47.058 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -611.996476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.996476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.128189 (E_RNA) where: Base-Base interactions energy: -445.157 where: short stacking energy: -174.475 Base-Backbone interact. energy: -0.001 local terms energy: -166.970419 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -610.801253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.801253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.981915 (E_RNA) where: Base-Base interactions energy: -444.872 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.000 local terms energy: -166.109334 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.609967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.609967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.027477 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.173 local terms energy: -164.328532 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -601.066030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243842 (E_RNA) where: Base-Base interactions energy: -445.312 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.001 local terms energy: -156.503765 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.178 (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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -587.055405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150082 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.002 local terms energy: -147.246714 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -585.393749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.664875 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.002 local terms energy: -152.912146 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -573.599488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.599488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829817 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.002 local terms energy: -147.037592 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -559.062643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468290 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.003 local terms energy: -149.210605 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -520.552791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.170062 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -141.957 Base-Backbone interact. energy: 0.401 local terms energy: -130.884983 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -553.852854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.852854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528337 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.212 local terms energy: -145.772880 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.075 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.615245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.615245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.776407 (E_RNA) where: Base-Base interactions energy: -448.922 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.000 local terms energy: -161.088492 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -611.241146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.241146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.623257 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -178.073 Base-Backbone interact. energy: -0.204 local terms energy: -169.641451 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.838117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.838117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.350823 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.159 local terms energy: -159.260700 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.410 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: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.904006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531782 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.000 local terms energy: -155.028205 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.452 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: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -589.143815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.647972 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.012 local terms energy: -161.455194 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -48.341 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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -578.595019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.702342 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.163 local terms energy: -151.335769 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -564.675224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.572126 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.608 local terms energy: -132.004383 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -565.844174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.844174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153141 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.004 local terms energy: -152.375737 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -553.889435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.367121 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.000 local terms energy: -139.997464 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -46.703 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -499.531575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.531575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.239175 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -143.916 Base-Backbone interact. energy: 3.051 local terms energy: -122.428871 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -37.701 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -614.187528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.187528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.395091 (E_RNA) where: Base-Base interactions energy: -446.336 where: short stacking energy: -176.919 Base-Backbone interact. energy: -0.044 local terms energy: -168.076430 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -609.431122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.431122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.602970 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.157 local terms energy: -161.064202 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -603.919893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.139548 (E_RNA) where: Base-Base interactions energy: -451.551 where: short stacking energy: -177.473 Base-Backbone interact. energy: -0.002 local terms energy: -156.186506 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -595.462097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675311 (E_RNA) where: Base-Base interactions energy: -439.850 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.086 local terms energy: -155.739007 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -585.555586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244494 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.128 local terms energy: -152.857132 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -583.167170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.167170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559864 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.001 local terms energy: -158.242961 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -573.739377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.739377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216720 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.001 local terms energy: -151.346022 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -556.691403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181222 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.240 local terms energy: -132.454352 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -46.579 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -550.526818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.526818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.921907 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.021 local terms energy: -137.029549 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -48.642 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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -497.046054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.247184 (E_RNA) where: Base-Base interactions energy: -378.136 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.642 local terms energy: -119.468273 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -10.506 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -608.199014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.199014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.430396 (E_RNA) where: Base-Base interactions energy: -440.330 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.052 local terms energy: -168.048315 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.153 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: 334 Temperature: 0.950000 Total energy: -608.214334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.214334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528823 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.000 local terms energy: -170.278231 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -49.695 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -607.697644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110138 (E_RNA) where: Base-Base interactions energy: -442.602 where: short stacking energy: -177.059 Base-Backbone interact. energy: -0.146 local terms energy: -165.362423 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -593.783793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.783793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951037 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.043 local terms energy: -157.877222 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -591.615418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.679199 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.006 local terms energy: -158.671272 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.064 (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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -584.594760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926800 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.001 local terms energy: -161.365556 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -564.606859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157301 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.000 local terms energy: -143.942748 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -575.562037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.151160 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.490 local terms energy: -148.715363 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -559.993285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461531 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.003 local terms energy: -139.811576 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -509.392333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.392333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.416098 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -141.996 Base-Backbone interact. energy: 0.477 local terms energy: -134.583693 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -613.576204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.576204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.667809 (E_RNA) where: Base-Base interactions energy: -453.062 where: short stacking energy: -179.822 Base-Backbone interact. energy: -0.296 local terms energy: -160.309648 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -614.635971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.635971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.888852 (E_RNA) where: Base-Base interactions energy: -451.587 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.001 local terms energy: -163.300286 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.936 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -602.880271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.027935 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.165 local terms energy: -162.019075 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -586.683113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858632 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.001 local terms energy: -150.418524 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -574.176332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.176332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668569 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.345 local terms energy: -150.834304 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -46.776 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -574.229956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577955 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.130 local terms energy: -142.666134 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -49.063 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -579.668337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.668337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.561937 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.123 local terms energy: -153.070622 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.273 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -565.681120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098506 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.003 local terms energy: -137.828720 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -569.932122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.932122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204615 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.307 local terms energy: -143.723372 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -505.639409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.639409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.695079 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -132.724 Base-Backbone interact. energy: 1.254 local terms energy: -143.031810 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -606.783041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133409 (E_RNA) where: Base-Base interactions energy: -447.141 where: short stacking energy: -175.007 Base-Backbone interact. energy: -0.008 local terms energy: -159.984844 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -51.043 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -612.410576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.410576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.471964 (E_RNA) where: Base-Base interactions energy: -455.662 where: short stacking energy: -179.719 Base-Backbone interact. energy: -0.001 local terms energy: -158.940066 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -598.995512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.190355 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.001 local terms energy: -162.981506 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -572.419241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791936 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.015 local terms energy: -151.149838 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.736 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -576.484281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642978 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.281 local terms energy: -148.673918 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -576.931492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288124 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.011 local terms energy: -140.352054 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -585.153531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.153531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347381 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.291 local terms energy: -158.841069 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -570.822131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270093 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.156 local terms energy: -150.359722 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -511.637129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.637129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.475452 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -142.089 Base-Backbone interact. energy: -1.235 local terms energy: -136.636208 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -38.696 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -539.295319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.295319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427251 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.293 local terms energy: -128.984786 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.814 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -610.972444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.972444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.149940 (E_RNA) where: Base-Base interactions energy: -443.176 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.042 local terms energy: -167.931800 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -605.233196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.233196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.601212 (E_RNA) where: Base-Base interactions energy: -451.598 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.002 local terms energy: -154.485316 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -591.914481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583777 (E_RNA) where: Base-Base interactions energy: -437.991 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.006 local terms energy: -154.586874 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.753 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -594.645037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134680 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.004 local terms energy: -153.493423 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.744 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -572.033510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.033510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.169410 (E_RNA) where: Base-Base interactions energy: -424.588 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.002 local terms energy: -147.579930 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -568.847703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196960 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.001 local terms energy: -151.186796 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -572.644430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940071 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.170 local terms energy: -155.293201 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -50.144 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -560.965629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.207800 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.003 local terms energy: -147.056955 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -528.313736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.313736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.252972 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.224 local terms energy: -135.650254 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -40.095 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -525.024202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.024202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.224810 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.153 local terms energy: -130.363858 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -44.818 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -608.446862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.446862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.558157 (E_RNA) where: Base-Base interactions energy: -451.162 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.082 local terms energy: -158.200000 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -611.948546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.948546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.295237 (E_RNA) where: Base-Base interactions energy: -445.048 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.001 local terms energy: -167.247047 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.948 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: 338 Temperature: 1.000000 Total energy: -594.057416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.057416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407070 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.863 local terms energy: -161.753681 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.949 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -588.064294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096742 (E_RNA) where: Base-Base interactions energy: -441.663 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.029 local terms energy: -146.404655 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.277 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -598.937523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.937523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.303674 (E_RNA) where: Base-Base interactions energy: -443.946 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.001 local terms energy: -155.356791 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -571.111372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.111372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284840 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.032 local terms energy: -141.350066 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -583.768888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.768888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.013236 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.001 local terms energy: -151.058670 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -51.123 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -576.960308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213006 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.001 local terms energy: -145.171451 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -544.001717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.001717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.293746 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -150.422 Base-Backbone interact. energy: -0.115 local terms energy: -138.305657 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -512.881013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.881013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.380377 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -149.083 Base-Backbone interact. energy: 0.260 local terms energy: -125.620013 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -613.658443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.658443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.811180 (E_RNA) where: Base-Base interactions energy: -451.435 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.001 local terms energy: -162.374730 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -49.442 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -605.389203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.389203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.547398 (E_RNA) where: Base-Base interactions energy: -446.878 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.006 local terms energy: -158.664104 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -599.383841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.383841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.481699 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.001 local terms energy: -165.656153 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -595.328564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734848 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.001 local terms energy: -161.148476 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -583.381900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655075 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.002 local terms energy: -148.369728 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -582.209770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.209770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.428727 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.001 local terms energy: -151.929895 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -565.895199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.895199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948484 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.001 local terms energy: -146.547484 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -47.486 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -567.669372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.669372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.170830 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.011 local terms energy: -150.695385 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.491 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -552.923618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413851 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.002 local terms energy: -146.393210 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -497.915939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.461485 (E_RNA) where: Base-Base interactions energy: -361.467 where: short stacking energy: -131.169 Base-Backbone interact. energy: 2.107 local terms energy: -139.100633 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -610.429719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.429719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.655313 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -170.276 Base-Backbone interact. energy: 0.023 local terms energy: -171.054936 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.491 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: 340 Temperature: 0.950000 Total energy: -604.627608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.627608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.889873 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -176.326 Base-Backbone interact. energy: -0.019 local terms energy: -163.233328 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.213 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -601.885374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.885374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165047 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.041 local terms energy: -163.669096 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -593.078571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274717 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.616 local terms energy: -153.735697 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -587.451330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.451330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044642 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.003 local terms energy: -155.066481 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -575.222256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.222256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.719578 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.004 local terms energy: -155.308816 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -47.854 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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -564.769536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143388 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.002 local terms energy: -148.738862 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -47.060 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -563.271149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449553 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.239 local terms energy: -141.733597 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -557.499560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.499560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850118 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.001 local terms energy: -143.811683 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -504.583713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.583713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.463250 (E_RNA) where: Base-Base interactions energy: -383.257 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.011 local terms energy: -124.217209 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -609.190627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.190627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.426894 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.000 local terms energy: -162.527821 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -600.726562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256085 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.002 local terms energy: -160.567033 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -598.544979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.544979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067797 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -173.440685 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.384 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -594.192418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835417 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.000 local terms energy: -162.247373 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -579.404903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.993008 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.575 local terms energy: -157.258960 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -577.431823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837892 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.005 local terms energy: -150.650664 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -562.683667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.987891 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.002 local terms energy: -140.742881 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -552.165697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.165697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.415989 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.001 local terms energy: -144.900189 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -48.618 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -541.082035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.383073 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.000 local terms energy: -135.634585 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -501.182227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.182227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.958895 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -145.858 Base-Backbone interact. energy: 3.802 local terms energy: -125.904504 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -38.554 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -614.761885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.761885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.027128 (E_RNA) where: Base-Base interactions energy: -447.925 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.000 local terms energy: -167.101868 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -48.927 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -604.606133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.606133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.935003 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.005 local terms energy: -162.390087 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -596.330293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683111 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.001 local terms energy: -164.040059 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -583.288488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616023 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.290 local terms energy: -151.574700 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -597.505554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586502 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.001 local terms energy: -161.038602 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -49.784 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: 342 Temperature: 1.150000 Total energy: -581.681179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.681179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324355 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.016 local terms energy: -151.210972 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.573 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -562.959390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.959390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345031 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.000 local terms energy: -140.835832 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -572.833575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898507 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.001 local terms energy: -139.003276 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -545.410861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.057822 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.016 local terms energy: -149.981174 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -487.176006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.176006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.685724 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.402 local terms energy: -128.910870 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 4.510 (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: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -615.231331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.231331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263605 (E_RNA) where: Base-Base interactions energy: -448.203 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.240 local terms energy: -166.820354 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -50.735 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.622378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.811513 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.001 local terms energy: -163.447938 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -587.938163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.938163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985481 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.001 local terms energy: -145.223535 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -586.468981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.468981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587908 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.001 local terms energy: -152.076284 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -51.311 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -589.110981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.110981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.166650 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.004 local terms energy: -157.672559 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -50.697 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -591.995380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553702 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.001 local terms energy: -160.302204 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -570.243403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.243403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655290 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -169.168 Base-Backbone interact. energy: 0.211 local terms energy: -142.848162 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -565.035155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.395059 (E_RNA) where: Base-Base interactions energy: -421.738 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.004 local terms energy: -143.661977 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -557.709074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.709074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075290 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -134.689102 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -46.707 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: 343 Temperature: 1.350000 Total energy: -493.157331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.162440 (E_RNA) where: Base-Base interactions energy: -363.447 where: short stacking energy: -138.038 Base-Backbone interact. energy: -0.346 local terms energy: -132.369627 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.666013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.666013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.890853 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -176.247 Base-Backbone interact. energy: -0.000 local terms energy: -165.818467 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -606.335180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.335180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.419821 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.280 local terms energy: -162.635829 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -51.575 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -591.658377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.127594 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.057 local terms energy: -160.327732 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.466 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -591.946218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.946218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193448 (E_RNA) where: Base-Base interactions energy: -437.385 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.004 local terms energy: -154.803642 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.634 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -586.848419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332950 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.001 local terms energy: -158.419780 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -579.343808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777640 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.005 local terms energy: -151.255710 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.080 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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -571.603318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.603318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267285 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -158.723 Base-Backbone interact. energy: -1.136 local terms energy: -150.769885 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -553.683053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945873 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.050 local terms energy: -141.121916 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -562.444836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762683 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.208 local terms energy: -140.198485 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -47.248 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -493.673822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.673822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.863643 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.356 local terms energy: -129.462993 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -617.165674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.165674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.422263 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -176.139 Base-Backbone interact. energy: -0.000 local terms energy: -171.241464 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.475 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -611.293656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.293656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.519577 (E_RNA) where: Base-Base interactions energy: -447.165 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.000 local terms energy: -164.354146 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.626 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -595.352629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.352629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621061 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.161 local terms energy: -156.392699 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -597.042466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393726 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.005 local terms energy: -159.945986 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.912 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -583.653432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.867650 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.017 local terms energy: -156.082512 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -575.397881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563447 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.002 local terms energy: -149.901343 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -49.623 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -580.900729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.667674 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.163 local terms energy: -160.124960 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -560.456937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.185560 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.122 local terms energy: -148.829468 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -549.431042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.431042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.388026 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.042 local terms energy: -140.704593 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -500.705927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.705927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.227911 (E_RNA) where: Base-Base interactions energy: -378.679 where: short stacking energy: -137.948 Base-Backbone interact. energy: -0.645 local terms energy: -121.903465 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -611.372586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.372586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.652179 (E_RNA) where: Base-Base interactions energy: -444.538 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.042 local terms energy: -167.072525 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.501 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.964676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305206 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.003 local terms energy: -157.784325 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -603.208199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.619224 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.000 local terms energy: -161.163181 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -582.748602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.748602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.131549 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.000 local terms energy: -160.563290 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -582.683632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.845196 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.176 local terms energy: -150.089231 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -578.151537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.151537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.476491 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.241 local terms energy: -142.365849 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -580.814601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319364 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.003 local terms energy: -155.781684 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -570.943295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.317266 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.165 local terms energy: -148.952501 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -565.293149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.665866 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.017 local terms energy: -136.886812 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -497.704517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.704517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.265797 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.839 local terms energy: -127.462119 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -613.190450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.190450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.361011 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.001 local terms energy: -168.346622 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -52.000 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -599.958273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.958273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367306 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -171.322 Base-Backbone interact. energy: 0.133 local terms energy: -160.739701 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -598.701298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.701298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107386 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.045 local terms energy: -167.926351 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.387 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: 347 Temperature: 1.050000 Total energy: -599.258972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486115 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.238 local terms energy: -163.110812 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -581.338274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620524 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.043 local terms energy: -155.859151 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -588.029366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.029366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.205265 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.005 local terms energy: -157.431441 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -561.191207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.191207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793987 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.002 local terms energy: -140.454537 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -567.143354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.143354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426441 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.046 local terms energy: -145.021217 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -558.079501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408875 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.002 local terms energy: -135.466659 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -512.202587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.202587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.014863 (E_RNA) where: Base-Base interactions energy: -386.378 where: short stacking energy: -142.413 Base-Backbone interact. energy: -1.010 local terms energy: -125.626468 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -614.338051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.338051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.385230 (E_RNA) where: Base-Base interactions energy: -446.931 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.001 local terms energy: -167.453716 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -48.904 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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -600.341851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.341851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562029 (E_RNA) where: Base-Base interactions energy: -451.413 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.001 local terms energy: -149.148216 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -596.334970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821795 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.001 local terms energy: -161.237829 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.795 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -588.350297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720950 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.003 local terms energy: -160.292065 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -51.500 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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -587.286514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738765 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.009 local terms energy: -151.911735 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -50.595 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -568.183747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739068 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.436 local terms energy: -144.350619 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -573.155895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.964810 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.002 local terms energy: -158.652663 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -562.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608210 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -159.451 Base-Backbone interact. energy: 0.085 local terms energy: -143.065687 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -558.008535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.008535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.595864 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.001 local terms energy: -150.934578 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -495.706189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.706189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.288220 (E_RNA) where: Base-Base interactions energy: -376.135 where: short stacking energy: -138.307 Base-Backbone interact. energy: 0.884 local terms energy: -121.037231 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.131 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: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -616.962261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.962261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.279896 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.000 local terms energy: -173.221666 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.907 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -610.663081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.663081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.884101 (E_RNA) where: Base-Base interactions energy: -448.153 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.013 local terms energy: -162.718376 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -590.862010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.862010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188394 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.002 local terms energy: -149.077694 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.282 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -582.216085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570166 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.000 local terms energy: -163.105119 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -48.408 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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -587.666512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.912092 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.001 local terms energy: -146.349957 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -582.400518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.400518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.519566 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.000 local terms energy: -151.931923 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -564.531811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.531811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818808 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.003 local terms energy: -153.757596 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -580.780520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940097 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.631 local terms energy: -157.117140 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -52.460 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -560.281002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.508390 (E_RNA) where: Base-Base interactions energy: -412.139 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.575 local terms energy: -147.795102 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -497.256898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.256898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.142920 (E_RNA) where: Base-Base interactions energy: -361.865 where: short stacking energy: -131.911 Base-Backbone interact. energy: 0.904 local terms energy: -141.181624 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 4.886 (S_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: 350 Temperature: 0.900000 Total energy: -623.749346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.749346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.896266 (E_RNA) where: Base-Base interactions energy: -455.637 where: short stacking energy: -182.895 Base-Backbone interact. energy: -0.000 local terms energy: -168.259265 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -613.636100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.636100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.385282 (E_RNA) where: Base-Base interactions energy: -451.651 where: short stacking energy: -178.916 Base-Backbone interact. energy: -0.002 local terms energy: -162.732199 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.721 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: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -589.693428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.963300 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.001 local terms energy: -150.499021 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -48.449 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -594.859865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946854 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.575 local terms energy: -161.621375 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -573.733321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123609 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.194 local terms energy: -151.070037 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -46.911 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -569.907666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.907666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361830 (E_RNA) where: Base-Base interactions energy: -420.572 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.088 local terms energy: -149.701474 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -577.748411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804246 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.108 local terms energy: -157.028196 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -566.051406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172217 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.008 local terms energy: -148.551557 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -562.340969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520356 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -156.781 Base-Backbone interact. energy: 2.137 local terms energy: -148.585187 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -51.447 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -487.766834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.766834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.121037 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -133.640 Base-Backbone interact. energy: -1.069 local terms energy: -126.389613 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -619.242887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.242887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.253078 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.000 local terms energy: -165.431911 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -603.255989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698372 (E_RNA) where: Base-Base interactions energy: -445.798 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.002 local terms energy: -157.950254 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -599.763037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.763037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.849725 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.000 local terms energy: -166.204964 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -591.837116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351955 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.244 local terms energy: -145.595285 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -584.691044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886335 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.156 local terms energy: -146.394233 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -567.142768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256278 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.001 local terms energy: -132.588093 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -567.185628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.443925 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.003 local terms energy: -154.970495 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.723 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -553.982257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.982257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902519 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.001 local terms energy: -149.418633 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -560.326350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.326350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547206 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.256 local terms energy: -146.003418 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.103 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -485.022210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.022210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.878488 (E_RNA) where: Base-Base interactions energy: -359.969 where: short stacking energy: -141.515 Base-Backbone interact. energy: 0.483 local terms energy: -128.392084 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -610.650576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.904910 (E_RNA) where: Base-Base interactions energy: -445.529 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.211 local terms energy: -166.038520 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -611.106351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.106351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.502462 (E_RNA) where: Base-Base interactions energy: -447.295 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.001 local terms energy: -164.206361 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -52.656 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: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -596.683753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.683753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.861560 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.000 local terms energy: -161.453033 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -588.465647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.465647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720224 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.005 local terms energy: -150.304962 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -579.665738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431547 (E_RNA) where: Base-Base interactions energy: -426.655 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.001 local terms energy: -154.279683 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -586.056026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.362728 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -168.017 Base-Backbone interact. energy: 2.439 local terms energy: -159.055540 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -577.758700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.758700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.334892 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.041 local terms energy: -141.968720 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -574.777734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.781178 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.007 local terms energy: -157.422183 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -574.225118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625637 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.008 local terms energy: -146.239281 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -50.141 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: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -496.388440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.388440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.034571 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -136.433 Base-Backbone interact. energy: 0.613 local terms energy: -126.130510 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -609.932420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.932420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.116315 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.632 local terms energy: -161.526220 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.403 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -605.163146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.163146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326812 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.413 local terms energy: -167.490589 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.372 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -599.480223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927023 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.004 local terms energy: -159.322161 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.456 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -583.522777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303197 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.002 local terms energy: -154.572021 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -581.124637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.124637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256668 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.046 local terms energy: -156.269793 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -580.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304688 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.156 local terms energy: -153.491490 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -51.349 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -568.333938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698558 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.001 local terms energy: -148.691971 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -562.818830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361098 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.158 local terms energy: -145.468116 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -50.045 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -557.346838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726097 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.590 local terms energy: -143.893423 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -46.770 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: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -498.808388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.808388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.376556 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -147.896 Base-Backbone interact. energy: 1.084 local terms energy: -125.287510 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -609.706474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.864513 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.000 local terms energy: -170.399549 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -50.159 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: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -611.490112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.490112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.733802 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.005 local terms energy: -162.610264 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -593.284794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.284794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640298 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.005 local terms energy: -155.655201 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.508 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: 354 Temperature: 1.050000 Total energy: -593.683290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.683290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048074 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.001 local terms energy: -157.093236 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.330 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -583.932338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056910 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.213793 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -47.675 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -573.182527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.182527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839674 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.007 local terms energy: -136.440207 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -569.975162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.975162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642919 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.048 local terms energy: -146.888612 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -563.837483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.209723 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.197 local terms energy: -147.755204 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -48.087 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -498.247399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.247399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.783659 (E_RNA) where: Base-Base interactions energy: -371.574 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.394 local terms energy: -128.815503 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -552.086393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.186809 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.002 local terms energy: -141.480589 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.648839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.648839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029203 (E_RNA) where: Base-Base interactions energy: -447.946 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.002 local terms energy: -160.081291 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.074 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -594.219631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.307172 (E_RNA) where: Base-Base interactions energy: -443.309 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.001 local terms energy: -150.997961 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -587.989381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134185 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.000 local terms energy: -150.984736 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.145 (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: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -594.736866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540883 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.277 local terms energy: -162.541345 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -587.013426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199986 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.000 local terms energy: -155.167875 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -570.445927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874833 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.002 local terms energy: -149.719825 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.811 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -570.572266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.769144 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.011 local terms energy: -139.608534 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -46.793 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -564.239904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.239904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334641 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -158.360 Base-Backbone interact. energy: 0.027 local terms energy: -142.142047 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -509.072657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.072657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022852 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -147.275 Base-Backbone interact. energy: 4.493 local terms energy: -132.427738 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -39.334 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: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -552.004643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.004643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.239497 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -157.092 Base-Backbone interact. energy: 0.467 local terms energy: -143.908368 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -615.178561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.178561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.324659 (E_RNA) where: Base-Base interactions energy: -447.134 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.001 local terms energy: -168.190088 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -51.018 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: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -606.410985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.410985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510629 (E_RNA) where: Base-Base interactions energy: -452.553 where: short stacking energy: -175.359 Base-Backbone interact. energy: -0.001 local terms energy: -153.956991 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -600.231552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686128 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.001 local terms energy: -161.472209 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -592.430414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.643381 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.123 local terms energy: -157.424261 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -569.430042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.572143 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.014 local terms energy: -143.110009 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -590.262129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.383269 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.005 local terms energy: -156.003790 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -565.118393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751661 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.241 local terms energy: -139.912210 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.869 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -567.134504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.134504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.680649 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.001 local terms energy: -147.664452 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.934 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: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -555.964483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.964483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.596386 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.003 local terms energy: -143.291415 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -504.107150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.107150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.003564 (E_RNA) where: Base-Base interactions energy: -365.233 where: short stacking energy: -139.167 Base-Backbone interact. energy: 1.435 local terms energy: -141.205331 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -613.440462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.612762 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -175.806 Base-Backbone interact. energy: -0.051 local terms energy: -164.739364 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.459546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.459546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607222 (E_RNA) where: Base-Base interactions energy: -446.751 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.001 local terms energy: -156.895708 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.148 (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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -601.575334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.575334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.636379 (E_RNA) where: Base-Base interactions energy: -447.406 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.043 local terms energy: -154.186779 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -588.616984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153222 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.672 local terms energy: -159.052150 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.758 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: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -575.517234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.981627 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.003 local terms energy: -152.768207 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.784 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -574.005244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.005244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614680 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.576 local terms energy: -142.817624 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -48.296 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -567.300184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624403 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.001 local terms energy: -148.055239 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.758 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -553.996498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.996498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.690913 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.006 local terms energy: -142.519607 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.694 (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: 357 Temperature: 1.300000 Total energy: -553.814461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366042 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.527 local terms energy: -142.685610 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -501.083212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.083212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813764 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.297 local terms energy: -132.215463 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -39.649 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -611.520345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.520345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.707601 (E_RNA) where: Base-Base interactions energy: -445.593 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.006 local terms energy: -166.108083 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -611.464121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.464121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.882098 (E_RNA) where: Base-Base interactions energy: -443.276 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.001 local terms energy: -168.604473 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -601.437309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574916 (E_RNA) where: Base-Base interactions energy: -446.410 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.056 local terms energy: -155.108688 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.266498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528981 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.606 local terms energy: -157.128402 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -581.550175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917253 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.239 local terms energy: -148.750310 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -564.377207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.049107 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.000 local terms energy: -144.884648 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -562.172525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688164 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.001 local terms energy: -147.505056 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -564.064990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.621713 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.007 local terms energy: -155.953289 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -554.994811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.969863 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.043 local terms energy: -139.179981 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -513.801960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.367453 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -152.654 Base-Backbone interact. energy: 3.044 local terms energy: -137.389932 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -606.372961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.372961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.459067 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.289 local terms energy: -160.833319 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -604.017831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.017831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237893 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.353 local terms energy: -166.684828 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.377494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657556 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -175.138 Base-Backbone interact. energy: -0.044 local terms energy: -153.034981 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -595.594537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.842167 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.360 local terms energy: -161.266973 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -582.620932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214451 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.575 local terms energy: -146.141851 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -564.811695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.811695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.224525 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.243 local terms energy: -142.157757 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -570.008107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367373 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.002 local terms energy: -143.049110 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -552.539376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004402 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.151 local terms energy: -139.114260 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -556.080387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560470 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.001 local terms energy: -140.423822 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.444 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -495.767358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.767358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.540776 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -148.799 Base-Backbone interact. energy: 2.875 local terms energy: -129.200912 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -609.661730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.661730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.816425 (E_RNA) where: Base-Base interactions energy: -454.979 where: short stacking energy: -176.785 Base-Backbone interact. energy: -0.014 local terms energy: -154.822908 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -612.160089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.160089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.353884 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.007 local terms energy: -176.155856 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.931 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -598.416971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664355 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.583 local terms energy: -154.881576 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -47.603 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.555562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.957676 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.123 local terms energy: -154.619038 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -579.412800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.919488 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.363 local terms energy: -153.381938 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -587.475017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721576 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.631 local terms energy: -160.031248 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -566.530049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791741 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.001 local terms energy: -144.174876 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -553.371087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.912303 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.001 local terms energy: -133.498147 where: bonds (distance) C4'-P energy: -8.701 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -548.573862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.979365 (E_RNA) where: Base-Base interactions energy: -412.566 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.005 local terms energy: -136.408427 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -47.695 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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -505.996825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.996825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.399618 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -139.897 Base-Backbone interact. energy: 2.873 local terms energy: -132.634471 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -614.894486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.894486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.016908 (E_RNA) where: Base-Base interactions energy: -449.092 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.001 local terms energy: -165.923656 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.497 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -604.200554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.390453 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -176.106 Base-Backbone interact. energy: -0.360 local terms energy: -161.816878 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -49.339 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -596.511259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635874 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.001 local terms energy: -157.962423 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -583.483815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708619 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.003 local terms energy: -153.748104 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -587.244875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529789 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.047 local terms energy: -156.116375 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -560.563810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.356214 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.575 local terms energy: -143.290898 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -49.264 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -574.685973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.685973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.075658 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.001 local terms energy: -156.505745 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -563.257499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.257499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569505 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.074 local terms energy: -149.388963 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -553.257034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.257034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998012 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.587 local terms energy: -133.753123 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -496.191524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.191524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.600488 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.173 local terms energy: -138.470304 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -608.342816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.342816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.515451 (E_RNA) where: Base-Base interactions energy: -445.813 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.002 local terms energy: -162.701030 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -50.126 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -605.908385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.908385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.106584 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.002 local terms energy: -165.577398 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -605.236068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501387 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.004 local terms energy: -164.069625 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.268 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: 362 Temperature: 1.050000 Total energy: -584.923480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.923480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245771 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.001 local terms energy: -154.562908 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.870 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: 362 Temperature: 1.100000 Total energy: -586.491792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.491792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698641 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.003 local terms energy: -155.450300 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -47.787 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -568.704208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982540 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.015 local terms energy: -142.425492 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -553.853836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102973 (E_RNA) where: Base-Base interactions energy: -421.322 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.159 local terms energy: -132.621896 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -44.617 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -561.154402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.154402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686402 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.157 local terms energy: -131.209651 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -558.949353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.949353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401633 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.005 local terms energy: -138.870877 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -510.572102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.572102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.408863 (E_RNA) where: Base-Base interactions energy: -389.316 where: short stacking energy: -153.009 Base-Backbone interact. energy: 0.868 local terms energy: -123.961470 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.754421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.754421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.015041 (E_RNA) where: Base-Base interactions energy: -451.455 where: short stacking energy: -173.572 Base-Backbone interact. energy: -0.000 local terms energy: -157.559402 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -599.173331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380808 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -170.133 Base-Backbone interact. energy: 0.864 local terms energy: -158.198986 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -596.467823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.467823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556618 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.001 local terms energy: -159.527918 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -592.626271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.823791 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.002 local terms energy: -157.894530 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -576.216096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495492 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.594 local terms energy: -140.315894 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -569.338560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.338560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627763 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.286 local terms energy: -149.187353 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -543.689729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.413927 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.013 local terms energy: -129.201519 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -42.418 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -570.074662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.074662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530895 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.001 local terms energy: -141.625405 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -543.965837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.709381 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.043 local terms energy: -138.122543 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -505.710714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.710714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.331626 (E_RNA) where: Base-Base interactions energy: -370.338 where: short stacking energy: -137.100 Base-Backbone interact. energy: -0.752 local terms energy: -135.240962 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -608.114118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524862 (E_RNA) where: Base-Base interactions energy: -447.685 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.004 local terms energy: -160.949963 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -597.001990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.001990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.330331 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.046 local terms energy: -163.237291 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.071994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.534890 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.577 local terms energy: -167.496917 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.593 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -593.029803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.029803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126691 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.002 local terms energy: -155.116934 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.301358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423178 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.003 local terms energy: -146.295725 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -576.161755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.051680 (E_RNA) where: Base-Base interactions energy: -433.298 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.000 local terms energy: -143.753329 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -580.803525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.803525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.298231 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.067 local terms energy: -159.943884 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -554.632171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739883 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.010 local terms energy: -131.871219 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -560.401688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.401688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992956 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.002 local terms energy: -146.015711 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -46.129 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -475.626803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.626803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.400208 (E_RNA) where: Base-Base interactions energy: -367.199 where: short stacking energy: -144.983 Base-Backbone interact. energy: 1.048 local terms energy: -113.249255 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -608.799602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.799602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.218138 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -169.209 Base-Backbone interact. energy: 0.419 local terms energy: -172.533268 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.053 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -600.201308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.201308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395188 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.008 local terms energy: -164.444991 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -598.702362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.979559 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.342717 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.153 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.506214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.862179 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.581 local terms energy: -156.644522 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -46.717 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: 365 Temperature: 1.100000 Total energy: -576.572450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815394 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.022 local terms energy: -157.095863 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -571.265527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505288 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.004 local terms energy: -149.321312 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -568.146761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.146761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.329996 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.156 local terms energy: -141.798577 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -562.443973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.637398 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.610 local terms energy: -148.811302 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -558.574022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945935 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.002 local terms energy: -150.297590 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -474.833295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.427202 (E_RNA) where: Base-Base interactions energy: -350.026 where: short stacking energy: -137.514 Base-Backbone interact. energy: 2.385 local terms energy: -127.786146 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -35.709 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -609.296384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.296384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610242 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.050 local terms energy: -164.162172 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -599.523780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029632 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.072 local terms energy: -165.258866 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -600.740129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.035345 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.004 local terms energy: -152.192787 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -596.823379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.394370 (E_RNA) where: Base-Base interactions energy: -438.304 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.000 local terms energy: -159.089815 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -587.270518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819498 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.009 local terms energy: -162.827088 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -588.632731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053741 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.149 local terms energy: -157.158982 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -563.228835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473243 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.122 local terms energy: -130.074691 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -47.114 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -565.692282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.645869 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.587 local terms energy: -143.362680 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -547.496186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.496186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.279457 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.009 local terms energy: -137.199555 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -46.529 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: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -480.118747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.118747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.730051 (E_RNA) where: Base-Base interactions energy: -365.567 where: short stacking energy: -141.272 Base-Backbone interact. energy: 0.182 local terms energy: -116.344470 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 1.611 (S_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: 367 Temperature: 0.900000 Total energy: -608.105703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.105703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.399210 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.000 local terms energy: -171.279513 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.442 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -602.880147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.267689 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.001 local terms energy: -155.052798 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -588.397546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702890 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -160.235 Base-Backbone interact. energy: 0.132 local terms energy: -161.929161 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -593.769324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.925220 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.001 local terms energy: -153.051927 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -578.205093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403755 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.646 local terms energy: -153.641101 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -575.007504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.948436 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.001 local terms energy: -155.625571 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -573.840518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.252725 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.213 local terms energy: -149.562632 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.412 (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: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -569.189868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.641164 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.001 local terms energy: -154.766046 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -566.512504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775699 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.280 local terms energy: -156.023377 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.528 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: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -502.296804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.296804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.593912 (E_RNA) where: Base-Base interactions energy: -373.606 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.998 local terms energy: -130.989969 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -607.949844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.949844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.443853 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.001 local terms energy: -167.840262 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -607.545144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.545144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.758361 (E_RNA) where: Base-Base interactions energy: -448.182 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.001 local terms energy: -159.680122 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -589.751685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897885 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.280 local terms energy: -153.655466 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -591.163182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587918 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.289 local terms energy: -151.980381 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -47.989 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -584.338929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528536 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.041 local terms energy: -154.640319 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -581.609005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955403 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.255 local terms energy: -153.335502 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -566.635860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.635860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.007940 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.003 local terms energy: -151.771262 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -573.357614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.782092 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.001 local terms energy: -145.906405 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -558.153730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.153730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486421 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.001 local terms energy: -130.659264 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -479.089737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.089737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.280159 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -133.542 Base-Backbone interact. energy: 3.433 local terms energy: -119.904775 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -615.192458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.481940 (E_RNA) where: Base-Base interactions energy: -447.546 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.401 local terms energy: -167.534614 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -607.179370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.179370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.291644 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.001 local terms energy: -164.457388 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -593.716051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.002125 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.287 local terms energy: -167.004972 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -583.127376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377374 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.354 local terms energy: -156.004104 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -585.178736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655964 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.001 local terms energy: -153.856822 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -576.068043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.068043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416692 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.043 local terms energy: -143.877038 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -559.976796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.976796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396420 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.542 local terms energy: -139.935471 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -562.624371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830393 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.044 local terms energy: -147.559258 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -564.060714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.060714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404934 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -135.653297 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -505.932362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.932362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.749104 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.703 local terms energy: -136.115942 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.560434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720928 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.004 local terms energy: -164.710085 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -608.945040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.945040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.336639 (E_RNA) where: Base-Base interactions energy: -445.361 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.000 local terms energy: -163.975232 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -597.751243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.887441 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.069 local terms energy: -156.614108 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.969 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: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -578.451146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.451146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.811518 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.008 local terms energy: -142.033319 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.190017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005017 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.001 local terms energy: -154.385089 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -583.759510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.759510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063881 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.244 local terms energy: -149.578415 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -569.161494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945412 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -170.862 Base-Backbone interact. energy: 0.827 local terms energy: -145.976795 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -48.621 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -551.773232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.312142 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.002 local terms energy: -134.563055 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -558.031858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.031858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218660 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.001 local terms energy: -143.570365 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -508.851727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.851727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.607337 (E_RNA) where: Base-Base interactions energy: -383.976 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.518 local terms energy: -126.113688 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 1.756 (S_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: 371 Temperature: 0.900000 Total energy: -604.659825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.659825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.692810 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.012 local terms energy: -161.174218 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -608.700716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.700716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.109144 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.125 local terms energy: -166.316398 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -594.918289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130067 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.239 local terms energy: -157.269829 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -595.229140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.666970 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.286 local terms energy: -159.590702 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -580.893793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.188837 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.123 local terms energy: -151.293783 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -573.230239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.230239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399431 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.002 local terms energy: -147.740726 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -569.131354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.648256 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.000 local terms energy: -143.325276 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -559.047861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.047861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.740246 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.361 local terms energy: -135.581712 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.935 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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -547.855561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.855561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.700018 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.004 local terms energy: -127.882218 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.623 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -522.333514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.333514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.941980 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -157.496 Base-Backbone interact. energy: 0.564 local terms energy: -123.017426 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -42.136 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -622.953262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.953262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.077104 (E_RNA) where: Base-Base interactions energy: -452.996 where: short stacking energy: -178.299 Base-Backbone interact. energy: -0.002 local terms energy: -170.078992 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -600.782545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059700 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.090 local terms energy: -155.137753 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -592.810461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.942908 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.003 local terms energy: -151.617526 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -594.872525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.177930 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.034 local terms energy: -163.696832 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -577.602240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.124052 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.000 local terms energy: -142.609137 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -584.433629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736533 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.001 local terms energy: -145.972478 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.927 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -581.962808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222560 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.041 local terms energy: -142.115679 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -563.340705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.340705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.063981 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.787 local terms energy: -146.861641 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -543.645291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.645291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.277881 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.003 local terms energy: -140.361105 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -44.818 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: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -516.442609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.442609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.547538 (E_RNA) where: Base-Base interactions energy: -386.532 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.472 local terms energy: -130.544227 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -613.907203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.907203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.167347 (E_RNA) where: Base-Base interactions energy: -453.473 where: short stacking energy: -176.652 Base-Backbone interact. energy: -0.024 local terms energy: -160.807094 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -601.801238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955978 (E_RNA) where: Base-Base interactions energy: -441.660 where: short stacking energy: -177.385 Base-Backbone interact. energy: -0.587 local terms energy: -160.661900 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -596.077784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370012 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.002 local terms energy: -161.443140 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.950 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -587.262187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472314 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.644 local terms energy: -158.750396 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.878 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: 373 Temperature: 1.100000 Total energy: -586.756768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056601 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.042 local terms energy: -150.321470 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -588.600659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.600659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859385 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.338 local terms energy: -149.115677 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -48.434 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -572.026227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621909 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.122 local terms energy: -151.742426 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -561.982978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169258 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.002 local terms energy: -141.292177 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -48.312 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -544.407602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.407602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.691574 (E_RNA) where: Base-Base interactions energy: -405.899 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.417 local terms energy: -138.376430 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -51.174 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: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -506.903058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.903058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.172071 (E_RNA) where: Base-Base interactions energy: -380.805 where: short stacking energy: -140.194 Base-Backbone interact. energy: 1.472 local terms energy: -129.839301 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -602.087096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.346596 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.523055 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -613.290474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.290474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.338279 (E_RNA) where: Base-Base interactions energy: -441.650 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.279 local terms energy: -171.437073 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -596.520413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625799 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.000 local terms energy: -160.028134 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.283111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623642 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.246 local terms energy: -153.797829 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -585.544620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.132892 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.006 local terms energy: -155.126115 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -49.175 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -578.049854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.049854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567544 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.000 local terms energy: -152.864231 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -576.497945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.308770 (E_RNA) where: Base-Base interactions energy: -434.591 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.167 local terms energy: -142.551508 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -50.731 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -572.818955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274045 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.143 local terms energy: -154.513321 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -515.710186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.710186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.448049 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -143.792 Base-Backbone interact. energy: 2.071 local terms energy: -127.427609 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -541.468989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217815 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.620 local terms energy: -125.322126 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -603.730867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.730867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.021581 (E_RNA) where: Base-Base interactions energy: -445.946 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.001 local terms energy: -158.171688 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -601.304412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639866 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.002 local terms energy: -165.434134 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -600.947202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.947202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315059 (E_RNA) where: Base-Base interactions energy: -445.988 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.006 local terms energy: -155.321160 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -590.233724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.233724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528155 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.009 local terms energy: -155.779826 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -585.570112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957243 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.043 local terms energy: -150.966673 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.778 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -573.717176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.717176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015682 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.002 local terms energy: -142.597420 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -563.581619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.948466 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.337 local terms energy: -143.369613 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.794 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: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -495.883062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.883062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.621262 (E_RNA) where: Base-Base interactions energy: -366.046 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.288 local terms energy: -131.287274 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -37.243 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -557.296746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.296746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.824247 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.003 local terms energy: -141.549322 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.381 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -538.688872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581372 (E_RNA) where: Base-Base interactions energy: -397.726 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.748 local terms energy: -141.106714 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -614.513539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.513539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.730751 (E_RNA) where: Base-Base interactions energy: -448.976 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.000 local terms energy: -167.193008 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -608.372887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.372887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.484984 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.001 local terms energy: -162.044829 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -601.017086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.017086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153495 (E_RNA) where: Base-Base interactions energy: -447.200 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.044 local terms energy: -153.909440 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.998 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: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -587.328424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.328424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.791802 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.130 local terms energy: -158.690582 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -587.614409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.123563 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.001 local terms energy: -149.023167 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -577.753810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937377 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.000 local terms energy: -148.225241 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.020 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -572.891357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064552 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.001 local terms energy: -148.097593 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -508.747866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.747866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473589 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.685 local terms energy: -122.573070 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -567.153765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.425236 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.415 local terms energy: -139.718027 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -46.498 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: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -557.896300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.896300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073958 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.008 local terms energy: -153.772238 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -50.062 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -618.714504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.714504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.857808 (E_RNA) where: Base-Base interactions energy: -451.475 where: short stacking energy: -176.280 Base-Backbone interact. energy: -0.013 local terms energy: -167.815816 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -604.652930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.652930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.901337 (E_RNA) where: Base-Base interactions energy: -440.373 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.238 local terms energy: -164.688726 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -597.224171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.335591 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.001 local terms energy: -157.208699 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -583.578916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.578916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792303 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.002 local terms energy: -153.820028 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -587.598505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652267 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.001 local terms energy: -148.441494 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -585.342548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.452435 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.455 local terms energy: -150.834654 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -570.748618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.961361 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.164 local terms energy: -149.837069 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.263 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -563.880239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438255 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.241 local terms energy: -150.249681 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -504.474118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.474118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.138374 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -137.269 Base-Backbone interact. energy: 5.141 local terms energy: -128.216614 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -554.269316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005456 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.042 local terms energy: -140.221163 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -601.782102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.782102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.861814 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -164.021004 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.763 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -602.377671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496411 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.002 local terms energy: -154.234447 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -594.701535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824788 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.155818 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -50.774 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -580.902439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.902439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353187 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.002 local terms energy: -156.462096 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -581.458491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.724545 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.247 local terms energy: -152.691385 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -576.568483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137259 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.001 local terms energy: -151.724489 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -563.629941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178789 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.001 local terms energy: -145.661344 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -46.518 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: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -565.681040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.005684 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.005 local terms energy: -152.446152 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -562.382735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.708327 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.576 local terms energy: -150.280708 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.351 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: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -506.371700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.371700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.151619 (E_RNA) where: Base-Base interactions energy: -380.967 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.500 local terms energy: -125.684912 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -597.010640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.010640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278642 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.022 local terms energy: -157.066239 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -609.944296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.075486 (E_RNA) where: Base-Base interactions energy: -446.689 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.003 local terms energy: -163.383520 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -596.122261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.567965 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.174 local terms energy: -155.969737 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -589.285492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.285492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607054 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.011 local terms energy: -157.447468 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -579.464149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950788 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.006 local terms energy: -151.618166 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -580.587587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.587587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820847 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.001 local terms energy: -148.106861 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.703 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -561.863963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510042 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.008 local terms energy: -138.325824 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -561.034119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738568 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.242 local terms energy: -135.054324 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -558.680994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.680994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.614551 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.654 local terms energy: -148.110048 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -526.712429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.712429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.953415 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -151.847 Base-Backbone interact. energy: 1.095 local terms energy: -116.110794 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -8.804 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -39.981 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.633568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.633568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.854328 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.000 local terms energy: -168.964346 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -605.220788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.220788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662640 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.240 local terms energy: -161.931876 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.840 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: 380 Temperature: 1.000000 Total energy: -594.378215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693516 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.001 local terms energy: -164.972212 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -583.782260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.137190 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.001 local terms energy: -159.921057 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -587.747506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.747506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.944695 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.000 local terms energy: -149.840909 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.680 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -572.637511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.637511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766308 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.043 local terms energy: -137.179724 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -573.497390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700489 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.003 local terms energy: -147.594952 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.962 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -559.332367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.332367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772311 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.009 local terms energy: -144.504133 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -519.871837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.871837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.306041 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -147.816 Base-Backbone interact. energy: 0.573 local terms energy: -133.138014 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -542.624928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.624928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070890 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.001 local terms energy: -133.292950 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -45.197 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -619.787204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.787204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.867582 (E_RNA) where: Base-Base interactions energy: -453.112 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.001 local terms energy: -166.755496 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.929 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -602.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836997 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.593 local terms energy: -162.844268 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.790 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -598.988131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315573 (E_RNA) where: Base-Base interactions energy: -445.736 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.527 local terms energy: -153.053041 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.741 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -596.334556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.513036 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.082 local terms energy: -161.023903 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -587.813639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005174 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.001 local terms energy: -158.419421 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -581.227303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079393 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.122 local terms energy: -151.323747 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -46.969 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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -581.600990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676249 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.001 local terms energy: -144.822335 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -568.194292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402403 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.001 local terms energy: -145.044739 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.468 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -522.328997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.328997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.014414 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -143.410 Base-Backbone interact. energy: -0.588 local terms energy: -130.460617 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -41.698 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -552.575530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189198 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.305 local terms energy: -143.909696 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.679 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -615.312336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.312336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.656691 (E_RNA) where: Base-Base interactions energy: -445.774 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.000 local terms energy: -169.882168 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -608.909780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.909780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.344358 (E_RNA) where: Base-Base interactions energy: -443.782 where: short stacking energy: -172.592 Base-Backbone interact. energy: -0.174 local terms energy: -165.388236 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.346 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -604.539457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999586 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.001 local terms energy: -169.443464 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -52.183 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -583.223482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.270639 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.123 local terms energy: -149.379687 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -578.625645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042172 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.588 local terms energy: -151.855204 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -570.622822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.158437 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.122 local terms energy: -150.266693 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -575.725701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437156 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.286 local terms energy: -151.651992 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.265 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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -554.158362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.158362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.320601 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.505 local terms energy: -136.615078 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -553.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721215 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.005 local terms energy: -124.874344 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -11.382 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -48.785 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -508.849577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.849577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.648728 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.043 local terms energy: -130.985854 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -618.461163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.461163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.831450 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.001 local terms energy: -174.782361 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -53.035 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -610.567231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.567231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876559 (E_RNA) where: Base-Base interactions energy: -447.234 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.001 local terms energy: -163.641068 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -605.929888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.929888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199296 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.282 local terms energy: -165.003750 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -595.215306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.446465 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.002 local terms energy: -157.403405 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.955 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: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -581.256989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721841 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.002 local terms energy: -149.461899 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.151 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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -571.856424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479746 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.163 local terms energy: -150.901582 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -572.859276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499796 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.216 local terms energy: -142.509350 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -563.690440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.113000 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.052 local terms energy: -145.079765 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -561.515213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687026 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.000 local terms energy: -135.896644 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -512.518834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.518834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.020668 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.147 local terms energy: -131.242771 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -41.797 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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -611.136934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.290415 (E_RNA) where: Base-Base interactions energy: -455.994 where: short stacking energy: -180.933 Base-Backbone interact. energy: -0.000 local terms energy: -155.296021 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.352 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -609.901012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.901012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658080 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.486 local terms energy: -172.817783 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.588 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -605.069211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.069211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.343995 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.003 local terms energy: -161.342812 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -595.784727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.784727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040023 (E_RNA) where: Base-Base interactions energy: -435.566 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.006 local terms energy: -160.468672 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -579.111255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348976 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.002 local terms energy: -153.012498 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -577.260813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.260813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.494845 (E_RNA) where: Base-Base interactions energy: -422.103 where: short stacking energy: -166.997 Base-Backbone interact. energy: 0.133 local terms energy: -155.524875 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.985 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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -569.059360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.059360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753366 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.002 local terms energy: -150.531308 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.857 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: 384 Temperature: 1.250000 Total energy: -564.138497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337406 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.004 local terms energy: -144.817185 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -500.465690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.465690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.563201 (E_RNA) where: Base-Base interactions energy: -378.804 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.165 local terms energy: -127.594215 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 6.098 (S_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: 384 Temperature: 1.350000 Total energy: -545.692082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.692082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.868368 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.000 local terms energy: -130.531183 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -47.623 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: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -610.247054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.247054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.292127 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.042 local terms energy: -165.365078 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.553 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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -605.220435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.220435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.323444 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.280 local terms energy: -165.116625 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -598.427234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.427234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876421 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.001 local terms energy: -167.074767 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -599.617580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941509 (E_RNA) where: Base-Base interactions energy: -432.357 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.198 local terms energy: -167.386372 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -590.418054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854757 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.001 local terms energy: -156.589841 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -581.166217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.517343 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.000 local terms energy: -155.268389 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -573.564142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.564142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200175 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.006 local terms energy: -151.168281 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -562.869774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093326 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.100 local terms energy: -144.279929 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.265 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: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -514.031616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.031616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.411149 (E_RNA) where: Base-Base interactions energy: -382.794 where: short stacking energy: -148.146 Base-Backbone interact. energy: 0.133 local terms energy: -134.750062 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 3.380 (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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -555.476707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.476707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.955454 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.004 local terms energy: -143.542712 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -610.933970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.933970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267954 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.001 local terms energy: -167.582923 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -610.587895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.700374 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.002 local terms energy: -170.276501 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -598.838271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953471 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.292 local terms energy: -159.819921 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -594.449708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.449708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.914856 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.282 local terms energy: -150.409528 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.929 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: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -592.346774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094486 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.042 local terms energy: -158.930921 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -579.960810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.960810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247639 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.001 local terms energy: -146.303414 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -582.386337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785446 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.002 local terms energy: -153.165338 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -556.344359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.344359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024971 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.158 local terms energy: -144.765502 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -552.751222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.751222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449475 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.168 local terms energy: -136.051929 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -46.189 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: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -515.557440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.557440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534725 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -148.805 Base-Backbone interact. energy: 1.913 local terms energy: -121.651074 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.977 (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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -610.809872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.809872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929269 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.216 local terms energy: -170.721512 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -611.235518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.235518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.555744 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.001 local terms energy: -165.987416 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.895 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: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -594.978066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.978066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496401 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.006 local terms energy: -153.970088 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -49.891 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: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -595.493922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.493922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.616716 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.001 local terms energy: -154.807628 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -595.144910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.305929 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.005 local terms energy: -156.877406 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -584.628137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.628137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179010 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.002 local terms energy: -154.119724 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.467 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: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -582.350095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.927138 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.001 local terms energy: -159.137598 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -559.864185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.864185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290833 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.001 local terms energy: -136.001549 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.234 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: 387 Temperature: 1.300000 Total energy: -550.212614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.212614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779364 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.001 local terms energy: -139.826816 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -509.417290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.417290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.531405 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -144.590 Base-Backbone interact. energy: 1.307 local terms energy: -128.879590 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -36.723 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -609.818397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.286212 (E_RNA) where: Base-Base interactions energy: -445.054 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.001 local terms energy: -165.231258 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.687 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -616.871263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.871263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.309778 (E_RNA) where: Base-Base interactions energy: -450.362 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.002 local terms energy: -166.945846 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.570 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: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -603.513151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.785392 (E_RNA) where: Base-Base interactions energy: -447.863 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.006 local terms energy: -155.916936 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -589.436174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890251 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.239 local terms energy: -158.075910 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -49.772 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -589.376177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.376177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.814095 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.004 local terms energy: -157.961850 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -575.035656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.035656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.579117 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.224 local terms energy: -159.014193 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.384 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -587.592896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.592896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.820143 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.000 local terms energy: -149.784723 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.317 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -563.922126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.922126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789752 (E_RNA) where: Base-Base interactions energy: -418.078 where: short stacking energy: -160.256 Base-Backbone interact. energy: 0.252 local terms energy: -146.964030 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -514.828724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.828724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.038166 (E_RNA) where: Base-Base interactions energy: -373.227 where: short stacking energy: -142.966 Base-Backbone interact. energy: 2.179 local terms energy: -144.989662 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -40.393 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -540.250973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.898510 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.162 local terms energy: -128.583875 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -618.319263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.319263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.562971 (E_RNA) where: Base-Base interactions energy: -453.328 where: short stacking energy: -175.800 Base-Backbone interact. energy: -0.000 local terms energy: -165.234461 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.423 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -611.316911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.316911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.587497 (E_RNA) where: Base-Base interactions energy: -439.056 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.280 local terms energy: -172.251201 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -598.313681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.313681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503930 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.005 local terms energy: -156.172806 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.454 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.923679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.142652 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.000 local terms energy: -150.102328 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -589.997732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.997732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221704 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.125 local terms energy: -156.543669 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -581.845754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379476 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.000 local terms energy: -156.671773 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -582.076288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275838 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.000 local terms energy: -150.763438 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.365 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -525.869559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.869559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.158884 (E_RNA) where: Base-Base interactions energy: -387.246 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.071 local terms energy: -138.842306 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -554.928521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.928521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555952 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.001 local terms energy: -140.123051 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -537.059190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461113 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.239 local terms energy: -136.293956 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.508530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.508530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.680912 (E_RNA) where: Base-Base interactions energy: -444.756 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.041 local terms energy: -166.883934 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -604.822778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.083407 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -178.026 Base-Backbone interact. energy: -0.000 local terms energy: -158.397786 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.785 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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -604.386015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.523322 (E_RNA) where: Base-Base interactions energy: -436.679 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.000 local terms energy: -167.844157 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.447 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -591.030313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570108 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -165.182 Base-Backbone interact. energy: 0.091 local terms energy: -158.825140 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.568 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -591.595980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.595980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.765014 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.054 local terms energy: -151.244376 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -49.880 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: 390 Temperature: 1.150000 Total energy: -576.071174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661715 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -146.819303 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -570.057139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.057139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.572234 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -164.173 Base-Backbone interact. energy: 0.223 local terms energy: -147.692754 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.796 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -523.027362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.027362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.849041 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -151.646 Base-Backbone interact. energy: 2.476 local terms energy: -136.384441 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -565.373007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864394 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.470 local terms energy: -149.905736 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -552.650519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.650519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486075 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.294 local terms energy: -147.900833 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -49.521 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -612.970951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.084191 (E_RNA) where: Base-Base interactions energy: -448.947 where: short stacking energy: -176.434 Base-Backbone interact. energy: -0.042 local terms energy: -164.879628 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -610.313194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.416506 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.001 local terms energy: -165.165829 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -598.552890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795834 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.003 local terms energy: -158.466517 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -589.428658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555094 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.372 local terms energy: -154.904003 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.238 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: 391 Temperature: 1.100000 Total energy: -598.089319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.089319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422463 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -159.091424 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -572.046967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.215721 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.002 local terms energy: -142.738106 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -577.893375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.254543 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.002 local terms energy: -153.679780 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -558.569151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.993431 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.009 local terms energy: -143.495777 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -521.232145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.232145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.991430 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -149.949 Base-Backbone interact. energy: 5.538 local terms energy: -136.255780 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -39.963 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -550.658989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.658989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726049 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.175 local terms energy: -145.023183 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.086 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -614.640108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.640108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.768703 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.000 local terms energy: -169.177584 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.392194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768203 (E_RNA) where: Base-Base interactions energy: -444.247 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.000 local terms energy: -158.520846 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -604.110094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.110094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397125 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -174.324 Base-Backbone interact. energy: -0.002 local terms energy: -169.867479 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -592.751685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.168666 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.002 local terms energy: -162.130233 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -591.855106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.855106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103353 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.001 local terms energy: -160.785406 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.452 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -584.867019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.867019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.048944 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -145.699835 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -571.342914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.342914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767565 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.004 local terms energy: -144.551585 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -572.770979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306947 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.001 local terms energy: -145.141860 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -567.465703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.933110 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.122 local terms energy: -150.706200 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -537.105592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.105592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.713575 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -153.847 Base-Backbone interact. energy: -1.214 local terms energy: -136.613568 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -610.348109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.348109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.455651 (E_RNA) where: Base-Base interactions energy: -451.750 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.001 local terms energy: -158.704557 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -600.650242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.650242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294117 (E_RNA) where: Base-Base interactions energy: -445.246 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.003 local terms energy: -156.045482 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -601.586475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.426959 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.001 local terms energy: -168.383450 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -601.261038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.261038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.744639 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.001 local terms energy: -159.850419 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -588.494254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.824548 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.213 local terms energy: -154.740918 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -579.640193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948370 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.402 local terms energy: -147.076998 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -575.065437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310149 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.001 local terms energy: -144.875729 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -574.974647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041227 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.006 local terms energy: -143.795248 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -561.946347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.946347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229444 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.215 local terms energy: -137.919326 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -513.717481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.717481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.797932 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -146.555 Base-Backbone interact. energy: 2.385 local terms energy: -135.491157 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -616.382941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.382941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.467318 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.000 local terms energy: -168.205085 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.852 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: 394 Temperature: 0.950000 Total energy: -607.482561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.482561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.699152 (E_RNA) where: Base-Base interactions energy: -448.618 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.087 local terms energy: -158.994783 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.588 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -602.863859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.863859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259794 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.041 local terms energy: -160.368684 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.351 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: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -590.457271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.457271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652814 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.003 local terms energy: -160.563231 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.610 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -595.269595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.269595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523772 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.754126 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -572.664087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.664087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.180205 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.616 local terms energy: -147.757603 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -50.574 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -575.885490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.184636 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.002 local terms energy: -143.673767 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -557.521577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182873 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.003 local terms energy: -144.926994 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.137 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -519.504588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.504588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.572212 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.454 local terms energy: -129.640747 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -556.707130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.215544 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.003 local terms energy: -142.221429 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.114603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.114603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.451302 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.042 local terms energy: -165.629975 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -597.474715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.474715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021479 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.000 local terms energy: -162.960064 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.866 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: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -598.641771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109885 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.001 local terms energy: -160.028534 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.336 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: 395 Temperature: 1.050000 Total energy: -596.338362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420336 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.002 local terms energy: -152.655309 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -583.799663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.075796 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.241 local terms energy: -148.998358 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -571.849889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.849889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050115 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.011 local terms energy: -137.058888 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -588.568226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735982 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.001 local terms energy: -152.879558 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -565.360623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.660866 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.002 local terms energy: -140.557278 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -49.103 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: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -502.598699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.598699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720821 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.516 local terms energy: -122.680964 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -548.321700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.321700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.536625 (E_RNA) where: Base-Base interactions energy: -407.294 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.001 local terms energy: -141.241684 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.767 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: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.365692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.365692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.502836 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.001 local terms energy: -160.730945 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -611.502169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.502169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.959294 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.123 local terms energy: -169.413979 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -49.146 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -607.524672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.680304 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -176.286 Base-Backbone interact. energy: -0.001 local terms energy: -158.743150 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.906 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -595.262469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756317 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.000 local terms energy: -164.568769 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -579.608304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.773778 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.003 local terms energy: -143.926437 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -48.454 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: 396 Temperature: 1.150000 Total energy: -574.711591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.711591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005276 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -150.864517 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.838 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -569.200793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.200793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.786297 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.348 local terms energy: -144.364673 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.586 (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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -576.928951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.928951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.097419 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.123 local terms energy: -148.453817 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -555.354198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631703 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.024 local terms energy: -148.973526 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -515.840068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.840068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.623572 (E_RNA) where: Base-Base interactions energy: -392.489 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.030 local terms energy: -124.104315 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.125 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -610.492223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.492223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.791111 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.000 local terms energy: -167.789919 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.868 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -614.635288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.635288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.894358 (E_RNA) where: Base-Base interactions energy: -449.125 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.001 local terms energy: -165.769095 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -596.555125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833057 (E_RNA) where: Base-Base interactions energy: -436.206 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.000 local terms energy: -160.626256 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -591.121314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.305715 (E_RNA) where: Base-Base interactions energy: -441.292 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.012 local terms energy: -150.002134 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -587.079630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.079630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365127 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.291 local terms energy: -162.030453 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -575.144463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505442 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.004 local terms energy: -150.476553 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -578.824102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.824102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325358 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.001 local terms energy: -141.647554 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -557.257115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.797336 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.001 local terms energy: -144.159068 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -564.850262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.994239 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.001 local terms energy: -143.024380 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.313 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -500.196133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.196133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.048756 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -144.131 Base-Backbone interact. energy: -1.312 local terms energy: -123.086508 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -612.073849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.073849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.124956 (E_RNA) where: Base-Base interactions energy: -450.431 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.007 local terms energy: -161.687204 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -608.008430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.008430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.136942 (E_RNA) where: Base-Base interactions energy: -451.348 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.239 local terms energy: -157.398604 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -599.376955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.475172 (E_RNA) where: Base-Base interactions energy: -445.149 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.215 local terms energy: -154.111298 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -590.190042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.190042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431104 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.005 local terms energy: -149.935319 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -598.054167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.479013 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.000 local terms energy: -173.283364 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.218 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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -577.810586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362710 (E_RNA) where: Base-Base interactions energy: -428.260 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.003 local terms energy: -150.099213 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.807 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -573.761736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.761736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927319 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.303 local terms energy: -149.537719 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -571.639846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.639846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303021 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.041 local terms energy: -151.868230 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.639 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -556.414523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175239 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.004 local terms energy: -142.312319 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.462 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -506.528915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502747 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -132.303 Base-Backbone interact. energy: 0.141 local terms energy: -128.526469 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -617.466862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.466862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.604093 (E_RNA) where: Base-Base interactions energy: -456.198 where: short stacking energy: -177.268 Base-Backbone interact. energy: -0.001 local terms energy: -161.489467 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.137 (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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.766972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.766972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.066906 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.012 local terms energy: -154.492886 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.106 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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -596.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532503 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.003 local terms energy: -162.325834 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -589.808228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289422 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.123 local terms energy: -158.162932 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.688 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: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -586.349051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.349051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.440922 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.290 local terms energy: -157.569223 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -580.500390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.500390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714356 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.320 local terms energy: -142.179167 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -567.491750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.491750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.924097 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.241 local terms energy: -142.275219 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -571.467206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946095 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.007 local terms energy: -140.020230 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -555.889598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.889598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157712 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.242 local terms energy: -145.488839 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -512.670169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.670169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.221896 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -147.220 Base-Backbone interact. energy: 0.604 local terms energy: -128.131611 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -608.904186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226440 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.587 local terms energy: -166.819750 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.468 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -607.027161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.027161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174783 (E_RNA) where: Base-Base interactions energy: -449.055 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.001 local terms energy: -158.118056 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -601.801249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.952482 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.001 local terms energy: -157.474312 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.151 (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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -597.697591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897035 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.239 local terms energy: -162.403831 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -594.902929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157620 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.001 local terms energy: -160.285570 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -577.930186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055654 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.122 local terms energy: -146.539018 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -574.301585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594983 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.168 local terms energy: -146.049777 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -568.778479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313771 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.001 local terms energy: -153.790625 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.443 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -557.300685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.300685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507507 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.002 local terms energy: -136.571167 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -502.705404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.705404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.455003 (E_RNA) where: Base-Base interactions energy: -378.522 where: short stacking energy: -142.426 Base-Backbone interact. energy: -1.010 local terms energy: -123.922895 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -616.988691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.988691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.204664 (E_RNA) where: Base-Base interactions energy: -448.196 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.002 local terms energy: -169.006465 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -608.789092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930600 (E_RNA) where: Base-Base interactions energy: -443.352 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.000 local terms energy: -165.578046 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.542 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -596.800355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.800355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.243338 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.001 local terms energy: -160.587286 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -594.598786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058838 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.000 local terms energy: -158.296929 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.273 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -584.025543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259977 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.001 local terms energy: -153.222452 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -572.832345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317524 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.001 local terms energy: -149.768294 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -573.747155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.157062 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.002 local terms energy: -155.602136 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -49.625 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -575.141572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.441202 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.001 local terms energy: -152.581238 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -552.177236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765485 (E_RNA) where: Base-Base interactions energy: -411.271 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.002 local terms energy: -141.491974 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -49.805 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: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -469.248075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.248075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.868585 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -130.883 Base-Backbone interact. energy: -0.763 local terms energy: -123.573303 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -612.896785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.896785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067705 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.004 local terms energy: -166.125927 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.554 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -611.956236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.136156 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -177.216 Base-Backbone interact. energy: -0.004 local terms energy: -166.160259 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.778 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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -598.124746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.124746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857926 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -177.941 Base-Backbone interact. energy: -0.165 local terms energy: -161.404722 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.569 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -607.868822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.868822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218320 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.002 local terms energy: -166.934886 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.334 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -588.928346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094002 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.360 local terms energy: -145.678311 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -49.649 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: 402 Temperature: 1.150000 Total energy: -574.950540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451074 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.007 local terms energy: -143.717884 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -48.868 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -578.007166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.377808 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -168.698 Base-Backbone interact. energy: -1.101 local terms energy: -145.232440 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.804 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -559.726712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.726712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193477 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.002 local terms energy: -144.611006 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -508.176162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.704755 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.002 local terms energy: -122.944418 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -35.833 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -551.912276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.912276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.213013 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.017 local terms energy: -145.566112 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -610.229467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.229467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.482059 (E_RNA) where: Base-Base interactions energy: -447.958 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.002 local terms energy: -162.892835 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -601.430995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604518 (E_RNA) where: Base-Base interactions energy: -447.050 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.001 local terms energy: -154.553477 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -595.385139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.385139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.605208 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.019 local terms energy: -165.290734 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -594.735165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910312 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.000 local terms energy: -158.546279 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.595 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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -595.699954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070418 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.001 local terms energy: -157.127349 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.023 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: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -573.250660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.250660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.424009 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.059 local terms energy: -137.157086 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -567.650542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.650542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.175709 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.103 local terms energy: -152.129191 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -559.634058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797703 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.002 local terms energy: -140.865942 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.164 (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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -520.734920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.734920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016860 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -141.785 Base-Backbone interact. energy: 4.772 local terms energy: -122.997798 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -550.873426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.043992 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.010 local terms energy: -139.955395 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -608.065411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.065411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463293 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.157 local terms energy: -161.782694 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -46.913 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -597.142684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.142684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.155986 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.041 local terms energy: -159.104916 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -587.514914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.514914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768202 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.000 local terms energy: -161.757515 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -598.361710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.377739 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.002 local terms energy: -155.707433 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.212142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.212142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425551 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.041 local terms energy: -148.869612 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -47.901 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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -567.174625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.174625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297158 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.002 local terms energy: -143.674118 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -569.293905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744570 (E_RNA) where: Base-Base interactions energy: -427.881 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.018 local terms energy: -141.845471 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -560.045639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668473 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.240 local terms energy: -145.163500 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.623 (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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -547.828215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.828215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069822 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.021 local terms energy: -137.925391 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -46.242 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -510.592197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.592197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.490898 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -150.172 Base-Backbone interact. energy: 0.790 local terms energy: -125.589991 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -40.377 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: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -607.796407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.796407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288393 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -175.468 Base-Backbone interact. energy: -0.001 local terms energy: -160.944452 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.255 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -595.982564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.982564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566557 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.002 local terms energy: -160.421272 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -603.805840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.805840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.216428 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.002 local terms energy: -170.900337 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -592.009883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.009883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297891 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.002 local terms energy: -152.401621 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -580.128821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.128821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.326184 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.129 local terms energy: -137.911691 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -45.474 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -572.163074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930395 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.157 local terms energy: -148.784645 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -565.845754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.092102 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.004 local terms energy: -139.239472 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -561.155973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.155973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.743065 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.010 local terms energy: -152.360124 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -550.022175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.022175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.403996 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.086 local terms energy: -137.395932 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -497.606697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.606697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285691 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -129.858 Base-Backbone interact. energy: 0.163 local terms energy: -124.550733 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -35.810 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: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -619.131353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.131353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.305606 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.162 local terms energy: -179.623676 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -604.405870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.405870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.631995 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.002 local terms energy: -160.358981 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.588 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -592.083105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.972339 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.000 local terms energy: -153.490683 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -590.134191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.134191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458919 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.000 local terms energy: -156.072242 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -583.141922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.141922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380689 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.001 local terms energy: -147.176951 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -570.585089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.585089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.898798 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.002 local terms energy: -151.701823 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -573.868649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.868649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233434 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.001 local terms energy: -145.321002 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -570.030432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605274 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.002 local terms energy: -147.443800 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -49.153 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: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -554.003555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.003555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888394 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.001 local terms energy: -140.874918 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -473.021055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.021055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.878815 (E_RNA) where: Base-Base interactions energy: -370.205 where: short stacking energy: -133.778 Base-Backbone interact. energy: -0.841 local terms energy: -102.832311 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -612.062303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.062303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.370131 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.001 local terms energy: -172.192428 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -53.241 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: 407 Temperature: 0.950000 Total energy: -597.656359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.656359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685367 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.157 local terms energy: -153.227787 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -598.204987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.204987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044504 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.001 local terms energy: -158.120820 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -589.852552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.852552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060211 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.001 local terms energy: -159.491020 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -583.272264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.652019 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.486 local terms energy: -155.305345 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -585.726388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.726388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942432 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.000 local terms energy: -153.740603 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -573.348855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.348855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.720301 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.127 local terms energy: -138.509366 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -50.280 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -569.598137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800299 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.044 local terms energy: -138.808702 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.144 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -559.228599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.596382 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.002 local terms energy: -147.453907 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.455 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -498.211565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.211565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929205 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -141.589 Base-Backbone interact. energy: 1.708 local terms energy: -126.561701 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -616.055845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.219078 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.164 local terms energy: -166.214569 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -602.505723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972653 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.123 local terms energy: -162.401506 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -602.415649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.415649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611374 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.282 local terms energy: -164.845794 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -51.599 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -585.466732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081247 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.283 local terms energy: -154.036511 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -49.543 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -578.288936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813357 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.022 local terms energy: -150.629753 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -566.684138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976287 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.576 local terms energy: -141.097082 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -570.460298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.613149 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.002 local terms energy: -152.414341 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -48.384 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -558.423036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121276 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.455 local terms energy: -144.845206 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -559.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131229 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.050 local terms energy: -146.640380 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -500.388668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.388668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.240982 (E_RNA) where: Base-Base interactions energy: -368.896 where: short stacking energy: -135.283 Base-Backbone interact. energy: -1.578 local terms energy: -130.767335 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -37.607 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: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -616.116640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.116640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.287545 (E_RNA) where: Base-Base interactions energy: -452.527 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.240 local terms energy: -163.520921 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -51.892 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -600.335030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.335030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587288 (E_RNA) where: Base-Base interactions energy: -447.322 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.020 local terms energy: -154.562893 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -598.116557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.116557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535190 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.001 local terms energy: -156.926788 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.398 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -597.380791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.484249 (E_RNA) where: Base-Base interactions energy: -447.356 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.000 local terms energy: -150.128136 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.430 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -586.451001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.451001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827834 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.333 local terms energy: -157.133285 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -575.131818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.835121 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.292 local terms energy: -157.280176 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -584.914719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.172447 (E_RNA) where: Base-Base interactions energy: -430.663 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -154.508048 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.796 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: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -559.969119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.969119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093468 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.044 local terms energy: -134.165784 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -49.270 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -556.190144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405524 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.005 local terms energy: -137.318745 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -496.046893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.046893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.358286 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -139.251 Base-Backbone interact. energy: 4.123 local terms energy: -116.601858 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -37.039 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: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -611.452898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.452898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.521069 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -168.680998 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -602.041521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.041521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190195 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.156 local terms energy: -155.166653 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -608.466391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.466391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.821624 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.000 local terms energy: -163.621972 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -592.952262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.952262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263799 (E_RNA) where: Base-Base interactions energy: -443.103 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.053 local terms energy: -150.108688 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -48.686 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -586.180593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459754 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.015 local terms energy: -156.116598 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -578.545520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616225 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.001 local terms energy: -153.859341 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -576.855215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.855215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.468767 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.653 local terms energy: -156.131946 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -572.302390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781732 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.006 local terms energy: -152.735149 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -561.436447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.436447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584065 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.003 local terms energy: -147.954467 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -49.998 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -516.901471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.901471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.976669 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -143.422 Base-Backbone interact. energy: -1.192 local terms energy: -136.021801 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -618.996496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.996496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.418238 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.211 local terms energy: -172.659078 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -606.787409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.787409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.059109 (E_RNA) where: Base-Base interactions energy: -445.232 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.322 local terms energy: -161.504799 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -590.198291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.198291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966228 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.000 local terms energy: -159.616542 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -600.217543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.313528 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.290 local terms energy: -160.603868 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -590.813176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.079847 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.011 local terms energy: -157.803261 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -582.980982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.980982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191630 (E_RNA) where: Base-Base interactions energy: -432.203 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.002 local terms energy: -150.986019 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -563.889625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.889625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.109971 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.003 local terms energy: -143.507996 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -562.539016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169791 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.075 local terms energy: -147.343249 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -559.889164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961904 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.123 local terms energy: -151.547830 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 1.073 (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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -516.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594942 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -141.852 Base-Backbone interact. energy: 0.602 local terms energy: -129.715276 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -613.757524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.757524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.851833 (E_RNA) where: Base-Base interactions energy: -453.536 where: short stacking energy: -176.634 Base-Backbone interact. energy: -0.122 local terms energy: -160.194355 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -47.720 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -609.403637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.403637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653238 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.282 local terms energy: -163.238480 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -592.484777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.968469 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.002 local terms energy: -167.906134 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -585.948170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215966 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.001 local terms energy: -149.511260 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -587.599748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.642927 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.001 local terms energy: -158.964368 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.889 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -580.343051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.752839 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.280 local terms energy: -151.578247 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -572.667441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931411 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.062 local terms energy: -139.241798 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -559.736853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.736853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.449069 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.003 local terms energy: -138.692044 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -570.985353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.985353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156838 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.001 local terms energy: -142.919424 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -501.338243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.338243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926323 (E_RNA) where: Base-Base interactions energy: -377.632 where: short stacking energy: -144.037 Base-Backbone interact. energy: 1.433 local terms energy: -125.960926 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.608434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.608434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792482 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -174.214 Base-Backbone interact. energy: -0.001 local terms energy: -165.835520 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -608.190120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.190120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.240121 (E_RNA) where: Base-Base interactions energy: -449.900 where: short stacking energy: -176.343 Base-Backbone interact. energy: -0.001 local terms energy: -158.339219 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -599.448460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533263 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.012 local terms energy: -159.057440 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -591.832492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229878 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.158 local terms energy: -162.161292 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.553 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -578.924234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.924234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433799 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.000 local terms energy: -155.336811 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -580.389844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790727 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.003 local terms energy: -150.864750 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -563.794275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268639 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.048 local terms energy: -150.999479 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -559.554704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026483 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -158.940 Base-Backbone interact. energy: 2.468 local terms energy: -143.366946 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -554.005943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.158941 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.317 local terms energy: -136.609099 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -502.424780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.424780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.347199 (E_RNA) where: Base-Base interactions energy: -387.127 where: short stacking energy: -151.798 Base-Backbone interact. energy: -1.415 local terms energy: -115.831739 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -611.273342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.273342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.439685 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.001 local terms energy: -160.660999 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -616.387027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.387027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.469431 (E_RNA) where: Base-Base interactions energy: -452.305 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.000 local terms energy: -164.164309 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -595.456089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984055 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.089 local terms energy: -152.760389 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -591.384237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974830 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.003 local terms energy: -163.647583 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -49.650 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: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -591.187311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.187311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.404488 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.394 local terms energy: -162.834534 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -580.617261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120842 (E_RNA) where: Base-Base interactions energy: -426.370 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.372 local terms energy: -155.433815 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -572.409611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892392 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.002 local terms energy: -148.264622 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -556.578153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.578153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851873 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.204 local terms energy: -142.997416 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -564.439927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.439927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689217 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.044 local terms energy: -144.497797 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -488.737531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.737531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.085288 (E_RNA) where: Base-Base interactions energy: -366.899 where: short stacking energy: -145.678 Base-Backbone interact. energy: 1.385 local terms energy: -125.953435 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 2.348 (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: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -613.479723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.479723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.650014 (E_RNA) where: Base-Base interactions energy: -448.336 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.000 local terms energy: -165.313796 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -51.453 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: 415 Temperature: 0.950000 Total energy: -608.215239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.215239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.526095 (E_RNA) where: Base-Base interactions energy: -447.525 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.291 local terms energy: -160.710240 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.243 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -598.061590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267454 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.043 local terms energy: -164.052290 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -597.389120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561372 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -169.548 Base-Backbone interact. energy: 0.646 local terms energy: -167.464156 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -590.964014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.493758 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.858 local terms energy: -149.383749 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -573.654340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912937 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.002 local terms energy: -144.264186 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.538 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -582.027846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419286 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.216 local terms energy: -159.553146 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.113 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: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -559.717604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.636824 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -160.864 Base-Backbone interact. energy: 1.709 local terms energy: -148.372411 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -562.249531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.482135 (E_RNA) where: Base-Base interactions energy: -425.892 where: short stacking energy: -164.562 Base-Backbone interact. energy: -1.812 local terms energy: -135.224174 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -489.414685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.414685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.015821 (E_RNA) where: Base-Base interactions energy: -358.736 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.348 local terms energy: -134.931305 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.216655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.216655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.337821 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.000 local terms energy: -163.896352 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -597.215789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.215789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807496 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.010 local terms energy: -161.521432 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -596.531679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.531679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825154 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.001 local terms energy: -161.419107 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -603.056087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.056087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222252 (E_RNA) where: Base-Base interactions energy: -437.052 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.122 local terms energy: -166.048019 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -590.781950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862961 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.156 local terms energy: -164.516562 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.968 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -579.451296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.451296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985962 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.019 local terms energy: -148.895482 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -582.658213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.658213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043353 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.149 local terms energy: -154.584894 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -563.663046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.663046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849883 (E_RNA) where: Base-Base interactions energy: -416.367 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.002 local terms energy: -147.480522 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -511.231016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617944 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -145.544 Base-Backbone interact. energy: 0.181 local terms energy: -130.203591 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -557.185306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.185306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.685903 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.170 local terms energy: -150.768115 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -613.666348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.666348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.894293 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.057 local terms energy: -170.707434 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -611.429372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.429372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.686719 (E_RNA) where: Base-Base interactions energy: -448.050 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.001 local terms energy: -163.635945 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -50.693 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: 417 Temperature: 1.000000 Total energy: -603.011077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221424 (E_RNA) where: Base-Base interactions energy: -442.301 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.001 local terms energy: -160.919717 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -50.463 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: 417 Temperature: 1.050000 Total energy: -595.083354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.083354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.158950 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.000 local terms energy: -157.517249 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -590.029835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.029835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189533 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.051 local terms energy: -160.452280 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -582.327191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881905 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.379 local terms energy: -152.266145 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.441 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -583.239063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437549 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.004 local terms energy: -151.078030 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -50.938 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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -564.390218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.390218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.651754 (E_RNA) where: Base-Base interactions energy: -423.933 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.001 local terms energy: -140.717927 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -516.532995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.532995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.122609 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.674 local terms energy: -132.334971 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -553.260232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843413 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.001 local terms energy: -131.658295 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -612.131401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.131401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.307248 (E_RNA) where: Base-Base interactions energy: -447.290 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.521 local terms energy: -164.495585 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -602.845966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.845966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.969744 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.001 local terms energy: -161.159490 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -48.180 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -607.189699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292099 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.625 local terms energy: -168.900771 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -592.628761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836100 (E_RNA) where: Base-Base interactions energy: -436.463 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.002 local terms energy: -156.370518 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.105 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -589.920005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.472501 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.000 local terms energy: -155.971614 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -593.820170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091181 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.279 local terms energy: -161.115055 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.638 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: 418 Temperature: 1.200000 Total energy: -570.985146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.985146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543882 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.316 local terms energy: -152.555670 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.408 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -561.632638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023201 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.010 local terms energy: -137.618085 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.377 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: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -536.081086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.081086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343633 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.179 local terms energy: -128.764631 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -48.123 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -507.498360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.498360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.765606 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -136.511 Base-Backbone interact. energy: 6.084 local terms energy: -149.060393 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 5.267 (S_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: 419 Temperature: 0.900000 Total energy: -615.532775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.532775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.876222 (E_RNA) where: Base-Base interactions energy: -446.363 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.041 local terms energy: -169.472196 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.925 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: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -606.041028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.271170 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.279 local terms energy: -157.569906 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.351 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -600.880347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218210 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.001 local terms energy: -160.278595 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -588.467901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.644950 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.001 local terms energy: -157.199617 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -591.520464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981233 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.124 local terms energy: -156.547547 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.281 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -588.308269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640452 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.000 local terms energy: -159.485508 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.516 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -581.803355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.803355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935916 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.289 local terms energy: -151.746117 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -575.428559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968132 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.006 local terms energy: -155.107239 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -560.281036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.567375 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.173 local terms energy: -139.660773 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -503.574704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.574704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.482345 (E_RNA) where: Base-Base interactions energy: -373.657 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.301 local terms energy: -130.525048 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -40.157 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) out arg RESULTS//1/H211-9435edda_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -607.622237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.622237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134512 (E_RNA) where: Base-Base interactions energy: -449.494 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.280 local terms energy: -158.463915 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.512 (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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -612.521356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.521356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.676326 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.197 local terms energy: -169.462101 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.691 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -596.193231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339120 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.000 local terms energy: -156.442584 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -49.384 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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -585.086275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479146 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.041 local terms energy: -146.860356 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -590.121680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352554 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.005 local terms energy: -158.409304 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -581.054272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.054272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987417 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.609 local terms energy: -152.542121 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.177 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -582.219616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.219616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647553 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.000 local terms energy: -153.246930 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.428 (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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -576.262020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.262020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015020 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.009 local terms energy: -159.815382 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.068 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: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -513.367013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.367013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.370444 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -151.786 Base-Backbone interact. energy: 5.288 local terms energy: -126.697400 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -36.498 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -557.324733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.756987 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.008 local terms energy: -149.926320 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.484 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -616.813837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.813837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.115565 (E_RNA) where: Base-Base interactions energy: -452.118 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.279 local terms energy: -164.718236 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -611.290275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.290275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508928 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.001 local terms energy: -173.449937 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -599.871457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.871457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144718 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.157 local terms energy: -164.529339 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.627 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: 421 Temperature: 1.050000 Total energy: -599.205738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638710 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.003 local terms energy: -163.135929 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -51.844 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: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -584.947615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441970 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.160 local terms energy: -155.855593 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -50.203 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -588.759289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.759289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524142 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.403 local terms energy: -157.102818 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -578.806781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332274 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.014 local terms energy: -160.622583 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -538.231660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.231660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778509 (E_RNA) where: Base-Base interactions energy: -404.319 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.943 local terms energy: -133.515784 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -565.823230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.823230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385836 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.001 local terms energy: -147.995821 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -548.389230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.389230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.038898 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.590 local terms energy: -142.311255 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -46.744 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)