SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_140-46c39913/inputs/seq.fa: 2 curr_seq: _GAAAACCUUUGUGAUGAUCCA_ curr_seq: _UGGAUCAUCACAAAGGUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAACCUUUGUGAUGAUCCA chainId: B, chainSeq: UGGAUCAUCACAAAGGUUUUC 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: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461836 (E_RNA) where: Base-Base interactions energy: -7.469 where: short stacking energy: -7.469 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: 755.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -362.878382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.878382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.993892 (E_RNA) where: Base-Base interactions energy: -253.680 where: short stacking energy: -78.452 Base-Backbone interact. energy: -0.136 local terms energy: -118.474274 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -361.173792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.173792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.763402 (E_RNA) where: Base-Base interactions energy: -241.904 where: short stacking energy: -75.295 Base-Backbone interact. energy: -0.328 local terms energy: -125.531876 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 6.590 (S_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: 2 Temperature: 1.000000 Total energy: -329.497638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.497638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.494707 (E_RNA) where: Base-Base interactions energy: -230.661 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.116 local terms energy: -113.832724 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 13.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -323.606632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.606632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.130660 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.251 local terms energy: -100.120170 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -331.117637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.117637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.313723 (E_RNA) where: Base-Base interactions energy: -228.103 where: short stacking energy: -93.840 Base-Backbone interact. energy: -0.180 local terms energy: -119.359600 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 14.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -350.869401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.869401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.768040 (E_RNA) where: Base-Base interactions energy: -266.967 where: short stacking energy: -97.812 Base-Backbone interact. energy: -0.162 local terms energy: -98.639085 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 14.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -400.188579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.188579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.276558 (E_RNA) where: Base-Base interactions energy: -296.984 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.087 local terms energy: -108.368893 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -300.086964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.086964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.346715 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.867 local terms energy: -116.008624 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 18.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -211.913495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.913495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.621538 (E_RNA) where: Base-Base interactions energy: -148.224 where: short stacking energy: -47.576 Base-Backbone interact. energy: 0.418 local terms energy: -88.816237 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 24.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -277.785599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.785599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.064148 (E_RNA) where: Base-Base interactions energy: -207.447 where: short stacking energy: -83.782 Base-Backbone interact. energy: 1.302 local terms energy: -89.933024 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 17.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -397.691543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.691543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.419669 (E_RNA) where: Base-Base interactions energy: -299.351 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.297 local terms energy: -105.069417 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -407.353473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.353473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.593369 (E_RNA) where: Base-Base interactions energy: -300.774 where: short stacking energy: -102.105 Base-Backbone interact. energy: -0.055 local terms energy: -114.764063 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 8.240 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -371.695552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.695552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.242000 (E_RNA) where: Base-Base interactions energy: -285.899 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.096 local terms energy: -99.756865 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -370.923240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.923240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.504031 (E_RNA) where: Base-Base interactions energy: -265.596 where: short stacking energy: -88.193 Base-Backbone interact. energy: -0.032 local terms energy: -110.876198 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -349.465566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.465566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.134236 (E_RNA) where: Base-Base interactions energy: -252.287 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.087 local terms energy: -104.760405 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -433.949957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.949957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.586779 (E_RNA) where: Base-Base interactions energy: -303.934 where: short stacking energy: -118.066 Base-Backbone interact. energy: 0.156 local terms energy: -138.808754 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -381.862474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.862474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.221857 (E_RNA) where: Base-Base interactions energy: -288.839 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.196 local terms energy: -96.600459 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -327.830882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.830882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.340286 (E_RNA) where: Base-Base interactions energy: -238.022 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.368 local terms energy: -103.067307 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 13.509 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -311.326473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.326473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.255586 (E_RNA) where: Base-Base interactions energy: -224.601 where: short stacking energy: -69.063 Base-Backbone interact. energy: 0.039 local terms energy: -103.693858 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 16.929 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -343.145760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.145760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.395948 (E_RNA) where: Base-Base interactions energy: -252.754 where: short stacking energy: -93.344 Base-Backbone interact. energy: 1.630 local terms energy: -103.271664 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 11.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -428.633842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.633842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.964619 (E_RNA) where: Base-Base interactions energy: -310.753 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.300 local terms energy: -124.022055 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 6.331 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -397.430579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.430579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.792576 (E_RNA) where: Base-Base interactions energy: -304.943 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.339 local terms energy: -99.155379 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -411.670779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.670779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.664211 (E_RNA) where: Base-Base interactions energy: -310.453 where: short stacking energy: -101.871 Base-Backbone interact. energy: 1.051 local terms energy: -111.326636 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -381.048095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.048095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.748904 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.230 local terms energy: -110.994027 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -458.551202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.551202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.495793 (E_RNA) where: Base-Base interactions energy: -332.347 where: short stacking energy: -134.392 Base-Backbone interact. energy: -1.121 local terms energy: -133.027702 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -395.238334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.238334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.818517 (E_RNA) where: Base-Base interactions energy: -280.849 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.276 local terms energy: -117.937565 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -413.686343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.686343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.365865 (E_RNA) where: Base-Base interactions energy: -305.270 where: short stacking energy: -111.088 Base-Backbone interact. energy: -0.288 local terms energy: -117.808623 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -375.648697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.648697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.907338 (E_RNA) where: Base-Base interactions energy: -278.263 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.231 local terms energy: -105.413378 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -377.163954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.163954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.972792 (E_RNA) where: Base-Base interactions energy: -262.070 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.109 local terms energy: -129.057505 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 13.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -297.753339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.462131 (E_RNA) where: Base-Base interactions energy: -219.297 where: short stacking energy: -71.974 Base-Backbone interact. energy: 0.895 local terms energy: -93.092527 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 13.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -432.605205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.605205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.358576 (E_RNA) where: Base-Base interactions energy: -324.971 where: short stacking energy: -104.420 Base-Backbone interact. energy: -0.160 local terms energy: -112.227484 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -429.681880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.681880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.133328 (E_RNA) where: Base-Base interactions energy: -305.103 where: short stacking energy: -109.652 Base-Backbone interact. energy: -0.504 local terms energy: -132.251789 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -380.766076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.766076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.193236 (E_RNA) where: Base-Base interactions energy: -282.287 where: short stacking energy: -100.260 Base-Backbone interact. energy: -0.759 local terms energy: -105.146892 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -466.271582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.271582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.034115 (E_RNA) where: Base-Base interactions energy: -353.433 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.098 local terms energy: -115.549054 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -374.401061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.401061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.376714 (E_RNA) where: Base-Base interactions energy: -275.036 where: short stacking energy: -83.554 Base-Backbone interact. energy: -1.067 local terms energy: -109.735096 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -396.053739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.053739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.469344 (E_RNA) where: Base-Base interactions energy: -292.332 where: short stacking energy: -90.927 Base-Backbone interact. energy: -0.677 local terms energy: -109.842109 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -418.191550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.191550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.580230 (E_RNA) where: Base-Base interactions energy: -297.059 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.349 local terms energy: -132.172059 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 11.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -397.127459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.127459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.976101 (E_RNA) where: Base-Base interactions energy: -322.532 where: short stacking energy: -120.142 Base-Backbone interact. energy: -0.528 local terms energy: -83.270618 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -415.364232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.364232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.793138 (E_RNA) where: Base-Base interactions energy: -307.225 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.484 local terms energy: -111.084664 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -334.147870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.147870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.787264 (E_RNA) where: Base-Base interactions energy: -228.018 where: short stacking energy: -84.226 Base-Backbone interact. energy: -1.177 local terms energy: -121.591961 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 16.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -452.996220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.996220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.433329 (E_RNA) where: Base-Base interactions energy: -326.241 where: short stacking energy: -110.321 Base-Backbone interact. energy: -0.291 local terms energy: -132.900712 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -429.042899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.042899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.806925 (E_RNA) where: Base-Base interactions energy: -318.849 where: short stacking energy: -98.008 Base-Backbone interact. energy: -0.294 local terms energy: -113.663633 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -479.103223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.103223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.276221 (E_RNA) where: Base-Base interactions energy: -355.801 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.060 local terms energy: -129.553120 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.914135 (E_RNA) where: Base-Base interactions energy: -294.709 where: short stacking energy: -95.535 Base-Backbone interact. energy: -0.401 local terms energy: -98.508037 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -413.394018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.394018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.514570 (E_RNA) where: Base-Base interactions energy: -306.030 where: short stacking energy: -97.389 Base-Backbone interact. energy: 2.363 local terms energy: -116.847810 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -424.458580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.458580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.345229 (E_RNA) where: Base-Base interactions energy: -309.658 where: short stacking energy: -111.926 Base-Backbone interact. energy: 1.976 local terms energy: -121.073193 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -408.713952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.713952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.500560 (E_RNA) where: Base-Base interactions energy: -307.524 where: short stacking energy: -113.858 Base-Backbone interact. energy: 0.047 local terms energy: -109.023357 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -395.236547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.236547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.270914 (E_RNA) where: Base-Base interactions energy: -307.065 where: short stacking energy: -113.542 Base-Backbone interact. energy: 1.580 local terms energy: -102.741473 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -385.129827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.129827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.337690 (E_RNA) where: Base-Base interactions energy: -295.002 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.575 local terms energy: -99.760743 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -422.938160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.938160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.004069 (E_RNA) where: Base-Base interactions energy: -320.891 where: short stacking energy: -116.777 Base-Backbone interact. energy: -0.699 local terms energy: -111.330403 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -459.170815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.170815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.484221 (E_RNA) where: Base-Base interactions energy: -338.053 where: short stacking energy: -107.006 Base-Backbone interact. energy: -0.216 local terms energy: -128.214660 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -493.060186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.060186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.722430 (E_RNA) where: Base-Base interactions energy: -371.621 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.080 local terms energy: -122.021533 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -422.421753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.421753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.140082 (E_RNA) where: Base-Base interactions energy: -313.417 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.363 local terms energy: -116.360717 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 7.718 (S_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: 7 Temperature: 1.050000 Total energy: -429.271287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.271287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.532752 (E_RNA) where: Base-Base interactions energy: -313.571 where: short stacking energy: -99.688 Base-Backbone interact. energy: -0.257 local terms energy: -118.704087 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -402.172725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.172725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.637194 (E_RNA) where: Base-Base interactions energy: -293.011 where: short stacking energy: -105.262 Base-Backbone interact. energy: -0.393 local terms energy: -115.233464 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -465.617443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.599027 (E_RNA) where: Base-Base interactions energy: -342.375 where: short stacking energy: -124.261 Base-Backbone interact. energy: -0.123 local terms energy: -128.101060 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -417.000636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.000636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.094685 (E_RNA) where: Base-Base interactions energy: -306.894 where: short stacking energy: -115.759 Base-Backbone interact. energy: -1.606 local terms energy: -114.594718 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -416.372986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.372986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.318337 (E_RNA) where: Base-Base interactions energy: -308.401 where: short stacking energy: -117.262 Base-Backbone interact. energy: -1.067 local terms energy: -116.850579 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -435.393739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.393739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.005572 (E_RNA) where: Base-Base interactions energy: -323.540 where: short stacking energy: -125.890 Base-Backbone interact. energy: -0.003 local terms energy: -118.463123 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -461.826111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.826111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.643134 (E_RNA) where: Base-Base interactions energy: -350.956 where: short stacking energy: -125.812 Base-Backbone interact. energy: 0.496 local terms energy: -114.183444 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -35.329 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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -508.426464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.990823 (E_RNA) where: Base-Base interactions energy: -375.160 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.019 local terms energy: -136.811638 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 3.564 (S_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: -453.488093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.488093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.338690 (E_RNA) where: Base-Base interactions energy: -339.531 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.142 local terms energy: -117.235876 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -437.131728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.131728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470604 (E_RNA) where: Base-Base interactions energy: -320.359 where: short stacking energy: -107.860 Base-Backbone interact. energy: 0.423 local terms energy: -123.540309 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -438.539334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.539334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.112450 (E_RNA) where: Base-Base interactions energy: -328.480 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.687 local terms energy: -117.946088 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 8.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -476.156736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.156736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.032848 (E_RNA) where: Base-Base interactions energy: -347.113 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.195 local terms energy: -133.725004 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -405.490517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.490517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.533793 (E_RNA) where: Base-Base interactions energy: -302.909 where: short stacking energy: -96.353 Base-Backbone interact. energy: -0.875 local terms energy: -109.609999 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -439.228906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.228906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.378639 (E_RNA) where: Base-Base interactions energy: -334.549 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.450 local terms energy: -111.379023 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -423.173863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.173863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.202056 (E_RNA) where: Base-Base interactions energy: -308.399 where: short stacking energy: -117.310 Base-Backbone interact. energy: 0.233 local terms energy: -119.036412 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -453.179474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.179474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.727312 (E_RNA) where: Base-Base interactions energy: -329.511 where: short stacking energy: -113.595 Base-Backbone interact. energy: -0.200 local terms energy: -126.015446 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 2.548 (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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -403.341886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.341886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.650946 (E_RNA) where: Base-Base interactions energy: -304.765 where: short stacking energy: -102.006 Base-Backbone interact. energy: 0.010 local terms energy: -108.102974 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -503.952835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.952835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.877027 (E_RNA) where: Base-Base interactions energy: -366.928 where: short stacking energy: -133.465 Base-Backbone interact. energy: 0.342 local terms energy: -140.290900 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -459.990741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.990741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.074383 (E_RNA) where: Base-Base interactions energy: -341.171 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.727 local terms energy: -123.176396 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 5.084 (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: 9 Temperature: 1.000000 Total energy: -429.320472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.320472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.615949 (E_RNA) where: Base-Base interactions energy: -313.301 where: short stacking energy: -102.614 Base-Backbone interact. energy: 0.300 local terms energy: -120.615225 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 4.295 (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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -483.672946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.672946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.640582 (E_RNA) where: Base-Base interactions energy: -353.741 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.132 local terms energy: -131.767314 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -456.199488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.199488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.961287 (E_RNA) where: Base-Base interactions energy: -349.888 where: short stacking energy: -129.595 Base-Backbone interact. energy: -0.083 local terms energy: -112.990890 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -31.108 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: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -450.660453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.660453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.486799 (E_RNA) where: Base-Base interactions energy: -337.246 where: short stacking energy: -118.375 Base-Backbone interact. energy: -0.652 local terms energy: -117.589047 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -381.718382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.718382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.762371 (E_RNA) where: Base-Base interactions energy: -284.687 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.141 local terms energy: -105.934998 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -478.178188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.178188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.851328 (E_RNA) where: Base-Base interactions energy: -352.706 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.091 local terms energy: -131.053965 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -424.690112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.690112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.880251 (E_RNA) where: Base-Base interactions energy: -302.553 where: short stacking energy: -107.060 Base-Backbone interact. energy: -0.471 local terms energy: -125.982167 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -418.635956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.635956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.063596 (E_RNA) where: Base-Base interactions energy: -313.710 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.209 local terms energy: -114.144453 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -502.866089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.984156 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -132.634 Base-Backbone interact. energy: 0.036 local terms energy: -129.686458 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -466.547979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.547979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.862595 (E_RNA) where: Base-Base interactions energy: -345.415 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.084 local terms energy: -125.406272 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -499.993424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.993424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329699 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.084 local terms energy: -137.552223 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -416.851396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.851396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.492775 (E_RNA) where: Base-Base interactions energy: -302.456 where: short stacking energy: -107.767 Base-Backbone interact. energy: 0.739 local terms energy: -123.775999 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 8.641 (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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -466.350093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.350093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.861952 (E_RNA) where: Base-Base interactions energy: -350.735 where: short stacking energy: -119.929 Base-Backbone interact. energy: -1.286 local terms energy: -119.840640 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -454.531316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.531316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.026987 (E_RNA) where: Base-Base interactions energy: -326.514 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.031 local terms energy: -134.481322 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 6.496 (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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -501.514690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.514690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744008 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.003 local terms energy: -129.344734 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -397.289667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.289667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.777689 (E_RNA) where: Base-Base interactions energy: -297.939 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.419 local terms energy: -111.540365 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 11.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -448.384552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.384552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.880347 (E_RNA) where: Base-Base interactions energy: -336.178 where: short stacking energy: -116.491 Base-Backbone interact. energy: -1.038 local terms energy: -122.663984 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 11.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -411.010412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.010412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.965597 (E_RNA) where: Base-Base interactions energy: -301.897 where: short stacking energy: -111.290 Base-Backbone interact. energy: 2.007 local terms energy: -116.075832 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 4.955 (S_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: -505.832517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.832517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.151604 (E_RNA) where: Base-Base interactions energy: -372.960 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.227 local terms energy: -133.964942 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 1.319 (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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -520.102189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.102189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.855731 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -135.753 Base-Backbone interact. energy: -0.117 local terms energy: -131.976404 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -38.505 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -453.945419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.945419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.815364 (E_RNA) where: Base-Base interactions energy: -329.596 where: short stacking energy: -117.126 Base-Backbone interact. energy: -0.826 local terms energy: -134.393466 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -469.172377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.172377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.608976 (E_RNA) where: Base-Base interactions energy: -350.503 where: short stacking energy: -123.581 Base-Backbone interact. energy: -0.252 local terms energy: -123.854326 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 5.437 (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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -408.985275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.985275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.829466 (E_RNA) where: Base-Base interactions energy: -306.725 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.874 local terms energy: -109.230035 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -518.565050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.565050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.110398 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.055 local terms energy: -144.481609 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -460.417154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.417154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.630389 (E_RNA) where: Base-Base interactions energy: -340.287 where: short stacking energy: -126.746 Base-Backbone interact. energy: -0.676 local terms energy: -127.667616 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -501.868361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.868361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.458418 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.040 local terms energy: -135.005920 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -436.240640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.240640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.061518 (E_RNA) where: Base-Base interactions energy: -324.831 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.459 local terms energy: -120.771638 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -424.386471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.386471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.093081 (E_RNA) where: Base-Base interactions energy: -324.756 where: short stacking energy: -122.902 Base-Backbone interact. energy: -1.574 local terms energy: -101.763448 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -537.144838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.860086 (E_RNA) where: Base-Base interactions energy: -387.368 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.474 local terms energy: -150.017352 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -507.288425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.288425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.193247 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.023 local terms energy: -137.380643 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -469.462358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.462358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.676755 (E_RNA) where: Base-Base interactions energy: -331.180 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.248 local terms energy: -142.248751 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -471.321796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.321796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.401555 (E_RNA) where: Base-Base interactions energy: -356.317 where: short stacking energy: -126.248 Base-Backbone interact. energy: -0.541 local terms energy: -123.543140 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 9.080 (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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -538.012140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.638250 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.073 local terms energy: -142.890351 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -415.942390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.942390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.674714 (E_RNA) where: Base-Base interactions energy: -302.233 where: short stacking energy: -104.285 Base-Backbone interact. energy: -0.148 local terms energy: -120.294214 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -526.358795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.358795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582569 (E_RNA) where: Base-Base interactions energy: -391.652 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.050 local terms energy: -134.956340 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -432.358780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.358780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.511114 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -124.580 Base-Backbone interact. energy: -0.432 local terms energy: -114.725618 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 10.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -451.410941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.410941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.675072 (E_RNA) where: Base-Base interactions energy: -337.003 where: short stacking energy: -123.599 Base-Backbone interact. energy: 3.211 local terms energy: -119.883252 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -429.909094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.909094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.268142 (E_RNA) where: Base-Base interactions energy: -314.007 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.727 local terms energy: -131.224477 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 15.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -536.381507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.207027 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.072 local terms energy: -147.362242 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 1.826 (S_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: -497.479956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.479956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.147338 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -118.417 Base-Backbone interact. energy: -0.061 local terms energy: -133.580570 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -469.827574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.827574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.358741 (E_RNA) where: Base-Base interactions energy: -352.359 where: short stacking energy: -109.259 Base-Backbone interact. energy: -0.497 local terms energy: -119.503176 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -541.592126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578772 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.621 local terms energy: -158.112659 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -458.716168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.716168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.022195 (E_RNA) where: Base-Base interactions energy: -339.375 where: short stacking energy: -126.319 Base-Backbone interact. energy: -0.476 local terms energy: -127.171428 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 8.306 (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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -539.158565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.158565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.999889 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.402 local terms energy: -134.804166 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -411.440837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.440837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.542539 (E_RNA) where: Base-Base interactions energy: -302.719 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.105 local terms energy: -116.718867 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -456.430982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.430982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.196272 (E_RNA) where: Base-Base interactions energy: -340.524 where: short stacking energy: -129.768 Base-Backbone interact. energy: 1.944 local terms energy: -119.616560 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -424.723005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.723005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.124519 (E_RNA) where: Base-Base interactions energy: -316.031 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.655 local terms energy: -116.437716 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 8.402 (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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -438.062733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.062733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.927495 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.347 local terms energy: -131.540997 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 16.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -545.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.387515 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -143.365 Base-Backbone interact. energy: -0.319 local terms energy: -154.957634 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -40.225 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -492.501958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.968548 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.688 local terms energy: -123.470031 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -33.086 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: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -545.270185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.270185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.597000 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.226 local terms energy: -145.105818 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -43.938 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -458.278418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.278418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.617218 (E_RNA) where: Base-Base interactions energy: -327.258 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.420 local terms energy: -136.938770 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -560.421866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.421866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.884022 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.311 local terms energy: -151.363399 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -445.284455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.284455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.389914 (E_RNA) where: Base-Base interactions energy: -337.439 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.616 local terms energy: -114.334702 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -478.196713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.346946 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -133.577 Base-Backbone interact. energy: -0.776 local terms energy: -108.872166 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -397.920372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.920372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.594476 (E_RNA) where: Base-Base interactions energy: -292.714 where: short stacking energy: -101.696 Base-Backbone interact. energy: -0.310 local terms energy: -112.570269 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -458.933511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.933511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.050163 (E_RNA) where: Base-Base interactions energy: -335.560 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.257 local terms energy: -133.232951 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 10.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -401.785040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.785040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.040895 (E_RNA) where: Base-Base interactions energy: -304.934 where: short stacking energy: -116.995 Base-Backbone interact. energy: -0.196 local terms energy: -107.911223 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -547.678293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.632577 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.128 local terms energy: -153.022360 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -40.859 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: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -558.834478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181546 (E_RNA) where: Base-Base interactions energy: -405.909 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.770 local terms energy: -152.502351 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -46.735 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -500.770236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.770236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607591 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -129.835 Base-Backbone interact. energy: 0.235 local terms energy: -127.401393 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -559.377138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.608831 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.004 local terms energy: -156.577740 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -475.799965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.799965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.546370 (E_RNA) where: Base-Base interactions energy: -352.215 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.839 local terms energy: -124.491891 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -31.240 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -467.173883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.173883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.303829 (E_RNA) where: Base-Base interactions energy: -346.477 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.270 local terms energy: -121.556823 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -430.350084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.350084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.690847 (E_RNA) where: Base-Base interactions energy: -323.004 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.060 local terms energy: -113.626003 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -459.202290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.202290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.406219 (E_RNA) where: Base-Base interactions energy: -337.317 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.335 local terms energy: -126.056006 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -367.613769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.613769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.360701 (E_RNA) where: Base-Base interactions energy: -276.276 where: short stacking energy: -100.615 Base-Backbone interact. energy: 1.094 local terms energy: -104.178222 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 11.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -405.405825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.405825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.532711 (E_RNA) where: Base-Base interactions energy: -288.712 where: short stacking energy: -108.247 Base-Backbone interact. energy: -0.436 local terms energy: -121.384670 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.658 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -574.781528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375668 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.099 local terms energy: -159.484668 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -43.792 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: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -532.231993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.585161 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.267 local terms energy: -139.162845 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -579.082871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176164 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.006 local terms energy: -153.936118 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -471.679346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.679346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.963571 (E_RNA) where: Base-Base interactions energy: -350.824 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.038 local terms energy: -125.102062 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -486.728069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.728069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202503 (E_RNA) where: Base-Base interactions energy: -358.082 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.303 local terms energy: -128.817984 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -453.377397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.377397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.117637 (E_RNA) where: Base-Base interactions energy: -339.190 where: short stacking energy: -122.948 Base-Backbone interact. energy: 0.260 local terms energy: -117.187112 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -445.451742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.451742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.697237 (E_RNA) where: Base-Base interactions energy: -335.063 where: short stacking energy: -138.830 Base-Backbone interact. energy: 3.173 local terms energy: -121.807259 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 8.245 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -451.099487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.099487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.841210 (E_RNA) where: Base-Base interactions energy: -333.422 where: short stacking energy: -124.494 Base-Backbone interact. energy: -1.606 local terms energy: -127.813585 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 11.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -426.250911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.250911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.621621 (E_RNA) where: Base-Base interactions energy: -330.927 where: short stacking energy: -126.367 Base-Backbone interact. energy: 4.143 local terms energy: -104.838244 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -391.045805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.045805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.391817 (E_RNA) where: Base-Base interactions energy: -296.287 where: short stacking energy: -104.288 Base-Backbone interact. energy: 0.254 local terms energy: -105.358788 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -575.619511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940335 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.071 local terms energy: -165.144224 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.720 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -574.807862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191994 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.001 local terms energy: -156.250612 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -524.022479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.993299 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.403 local terms energy: -150.589017 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -38.282 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -495.997258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.997258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.554610 (E_RNA) where: Base-Base interactions energy: -371.554 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.261 local terms energy: -124.739565 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -30.670 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -455.648238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.648238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.055611 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -126.892 Base-Backbone interact. energy: -0.021 local terms energy: -122.814162 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -458.403363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.403363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.690723 (E_RNA) where: Base-Base interactions energy: -330.160 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.690 local terms energy: -135.840887 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 8.287 (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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -460.156962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.156962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.982482 (E_RNA) where: Base-Base interactions energy: -339.127 where: short stacking energy: -127.665 Base-Backbone interact. energy: -0.015 local terms energy: -126.839787 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -408.495155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.495155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.635004 (E_RNA) where: Base-Base interactions energy: -291.071 where: short stacking energy: -109.165 Base-Backbone interact. energy: 1.272 local terms energy: -125.835442 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 7.140 (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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -437.730879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.730879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.815978 (E_RNA) where: Base-Base interactions energy: -328.103 where: short stacking energy: -123.687 Base-Backbone interact. energy: -1.487 local terms energy: -115.226203 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -361.035553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.035553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.344963 (E_RNA) where: Base-Base interactions energy: -263.782 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.440 local terms energy: -106.122411 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -593.694893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.694893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.124163 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.012 local terms energy: -169.537094 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -567.347232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718327 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.157 local terms energy: -168.123047 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -45.837 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -531.425036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.425036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.896720 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.191 local terms energy: -148.864899 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -495.613870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.793834 (E_RNA) where: Base-Base interactions energy: -364.615 where: short stacking energy: -130.346 Base-Backbone interact. energy: 0.248 local terms energy: -133.427122 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -448.468715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.620098 (E_RNA) where: Base-Base interactions energy: -326.872 where: short stacking energy: -114.802 Base-Backbone interact. energy: 0.260 local terms energy: -126.007723 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -437.145158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.145158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.980345 (E_RNA) where: Base-Base interactions energy: -314.488 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.106 local terms energy: -127.385482 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 4.835 (S_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: 18 Temperature: 1.200000 Total energy: -464.908410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.908410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.657257 (E_RNA) where: Base-Base interactions energy: -345.175 where: short stacking energy: -122.131 Base-Backbone interact. energy: 0.891 local terms energy: -122.373106 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -32.190 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -409.510339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.510339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.318232 (E_RNA) where: Base-Base interactions energy: -302.384 where: short stacking energy: -99.887 Base-Backbone interact. energy: 0.196 local terms energy: -110.130478 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -463.140085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.140085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.167191 (E_RNA) where: Base-Base interactions energy: -348.289 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.903 local terms energy: -125.975365 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 12.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -345.321279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.321279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.355267 (E_RNA) where: Base-Base interactions energy: -264.364 where: short stacking energy: -92.863 Base-Backbone interact. energy: -0.289 local terms energy: -93.702326 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 13.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -581.217545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358788 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.018 local terms energy: -165.290979 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -572.627641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787194 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.003 local terms energy: -164.435416 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.031 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: 19 Temperature: 1.000000 Total energy: -535.472492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.472492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.051163 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.458 local terms energy: -142.787773 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.066 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -504.567787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.567787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.420186 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -142.401 Base-Backbone interact. energy: 3.132 local terms energy: -128.138133 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -448.322533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.322533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.560811 (E_RNA) where: Base-Base interactions energy: -324.800 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.003 local terms energy: -126.758621 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 3.238 (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: 19 Temperature: 1.150000 Total energy: -487.534178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.534178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.037719 (E_RNA) where: Base-Base interactions energy: -349.891 where: short stacking energy: -128.550 Base-Backbone interact. energy: 0.681 local terms energy: -141.828051 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -439.158554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.158554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.338982 (E_RNA) where: Base-Base interactions energy: -327.058 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.624 local terms energy: -119.656757 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -447.203525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.203525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.274705 (E_RNA) where: Base-Base interactions energy: -323.506 where: short stacking energy: -120.015 Base-Backbone interact. energy: -0.500 local terms energy: -131.269059 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -403.710310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.710310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.354173 (E_RNA) where: Base-Base interactions energy: -306.453 where: short stacking energy: -101.512 Base-Backbone interact. energy: 1.486 local terms energy: -105.387159 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 6.644 (S_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: 19 Temperature: 1.350000 Total energy: -371.286514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.286514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.366256 (E_RNA) where: Base-Base interactions energy: -277.112 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.487 local terms energy: -107.767402 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 14.080 (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: 20 Temperature: 0.900000 Total energy: -579.764315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138975 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -160.968 Base-Backbone interact. energy: 0.273 local terms energy: -153.927734 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -588.072834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.072834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136795 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.005 local terms energy: -159.159128 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -48.031 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: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -529.809085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.809085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.274269 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -146.892 Base-Backbone interact. energy: 0.372 local terms energy: -134.617318 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -36.680 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: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -514.380972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.380972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.143741 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.191 local terms energy: -137.449569 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -499.894856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.894856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176252 (E_RNA) where: Base-Base interactions energy: -365.409 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.125 local terms energy: -135.642231 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -452.301296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.301296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.565201 (E_RNA) where: Base-Base interactions energy: -324.137 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.284 local terms energy: -133.143335 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 5.264 (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: 20 Temperature: 1.200000 Total energy: -443.674024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.674024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.521829 (E_RNA) where: Base-Base interactions energy: -331.347 where: short stacking energy: -117.999 Base-Backbone interact. energy: 1.067 local terms energy: -119.242526 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 5.848 (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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -416.731495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.731495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.872366 (E_RNA) where: Base-Base interactions energy: -314.192 where: short stacking energy: -113.270 Base-Backbone interact. energy: 1.563 local terms energy: -111.243827 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -419.846875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.846875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.837039 (E_RNA) where: Base-Base interactions energy: -315.025 where: short stacking energy: -108.964 Base-Backbone interact. energy: 1.429 local terms energy: -110.240832 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -289.174283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.174283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.610784 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -76.317 Base-Backbone interact. energy: -0.413 local terms energy: -73.182199 where: bonds (distance) C4'-P energy: -8.696 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -5.871 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 16.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -572.262322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.379824 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.003 local terms energy: -157.360750 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -47.081 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -585.003530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.003530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216275 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.004 local terms energy: -167.171510 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.303 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -536.322531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.322531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.089846 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -143.595 Base-Backbone interact. energy: 1.037 local terms energy: -140.522903 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -523.119949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.119949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.255391 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -145.979 Base-Backbone interact. energy: 1.540 local terms energy: -135.280989 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -39.480 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: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -502.046463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.046463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.144929 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -133.646 Base-Backbone interact. energy: -0.402 local terms energy: -131.762369 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -444.343168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.343168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.133854 (E_RNA) where: Base-Base interactions energy: -329.813 where: short stacking energy: -120.130 Base-Backbone interact. energy: -0.030 local terms energy: -119.290712 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -436.145812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.145812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.434456 (E_RNA) where: Base-Base interactions energy: -320.948 where: short stacking energy: -118.319 Base-Backbone interact. energy: 0.406 local terms energy: -124.892458 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 9.289 (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: 21 Temperature: 1.250000 Total energy: -403.870477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.870477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.881836 (E_RNA) where: Base-Base interactions energy: -302.338 where: short stacking energy: -110.474 Base-Backbone interact. energy: -0.289 local terms energy: -104.255030 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -413.920438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.920438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.930251 (E_RNA) where: Base-Base interactions energy: -305.691 where: short stacking energy: -111.468 Base-Backbone interact. energy: -0.076 local terms energy: -117.163384 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -280.858180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.858180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.603339 (E_RNA) where: Base-Base interactions energy: -200.667 where: short stacking energy: -69.595 Base-Backbone interact. energy: -0.923 local terms energy: -94.013985 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 14.745 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -595.931446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097287 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.003 local terms energy: -165.925742 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.256 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: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -566.624054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809660 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.326 local terms energy: -156.166466 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -532.343871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.343871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865580 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.513 local terms energy: -145.639587 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -518.672691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.672691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.374012 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -144.807 Base-Backbone interact. energy: -0.367 local terms energy: -120.426317 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -472.263825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.263825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.456438 (E_RNA) where: Base-Base interactions energy: -342.159 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.004 local terms energy: -132.293900 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -489.534510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.534510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.579064 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -135.505 Base-Backbone interact. energy: 0.830 local terms energy: -127.884569 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -449.394734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.394734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.415840 (E_RNA) where: Base-Base interactions energy: -327.493 where: short stacking energy: -125.108 Base-Backbone interact. energy: 0.791 local terms energy: -129.713428 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -401.121339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.121339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.092089 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.282 local terms energy: -112.376205 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 6.971 (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: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -408.007202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.007202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.427986 (E_RNA) where: Base-Base interactions energy: -300.809 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.653 local terms energy: -112.966558 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 6.421 (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: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -280.217465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.217465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.182950 (E_RNA) where: Base-Base interactions energy: -217.652 where: short stacking energy: -72.895 Base-Backbone interact. energy: -0.215 local terms energy: -79.315800 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 16.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -589.344423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.660620 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.002 local terms energy: -165.018847 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -567.112410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.371839 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -153.696531 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -533.459000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.459000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.996916 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -140.621 Base-Backbone interact. energy: -0.367 local terms energy: -139.048666 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -516.885921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.885921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.619901 (E_RNA) where: Base-Base interactions energy: -385.166 where: short stacking energy: -138.892 Base-Backbone interact. energy: -0.297 local terms energy: -133.156944 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.734 (S_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: 23 Temperature: 1.100000 Total energy: -469.555646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.222307 (E_RNA) where: Base-Base interactions energy: -348.540 where: short stacking energy: -118.431 Base-Backbone interact. energy: 0.834 local terms energy: -126.516743 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 4.667 (S_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: 23 Temperature: 1.150000 Total energy: -492.178339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.178339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.838902 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -131.736 Base-Backbone interact. energy: -0.010 local terms energy: -133.734821 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -447.721404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.721404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.395581 (E_RNA) where: Base-Base interactions energy: -333.976 where: short stacking energy: -121.405 Base-Backbone interact. energy: -1.307 local terms energy: -123.112345 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -440.646372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.646372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.226447 (E_RNA) where: Base-Base interactions energy: -331.584 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.093 local terms energy: -113.549393 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -397.787285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.787285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.703353 (E_RNA) where: Base-Base interactions energy: -291.922 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.106 local terms energy: -114.674796 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 8.916 (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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -332.038261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.038261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.557259 (E_RNA) where: Base-Base interactions energy: -230.901 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.345 local terms energy: -111.366560 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -582.396856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819879 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.002 local terms energy: -164.770563 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -48.294 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: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -580.979568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.979568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266240 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -170.309 Base-Backbone interact. energy: 0.393 local terms energy: -159.747076 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -49.103 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -535.229200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.229200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.702211 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.143 local terms energy: -147.671681 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -41.616 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -525.077403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.066843 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.104 local terms energy: -147.847098 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -40.760 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: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -485.587622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.587622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.704048 (E_RNA) where: Base-Base interactions energy: -349.176 where: short stacking energy: -123.900 Base-Backbone interact. energy: 0.482 local terms energy: -139.595082 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -474.317067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.049844 (E_RNA) where: Base-Base interactions energy: -335.584 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.122 local terms energy: -143.343261 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -439.110277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.110277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.840064 (E_RNA) where: Base-Base interactions energy: -324.995 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.071 local terms energy: -118.774289 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 4.730 (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: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -455.428896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.428896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.665689 (E_RNA) where: Base-Base interactions energy: -335.489 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.597 local terms energy: -127.259615 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -346.812781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.812781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.220282 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -94.867 Base-Backbone interact. energy: -1.163 local terms energy: -102.671250 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -383.490578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.490578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.067587 (E_RNA) where: Base-Base interactions energy: -281.560 where: short stacking energy: -100.358 Base-Backbone interact. energy: 1.832 local terms energy: -112.340136 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 8.577 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -574.992565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.992565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.091231 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.001 local terms energy: -148.473845 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -46.926 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: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -586.902057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.902057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.187023 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.007 local terms energy: -159.922264 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -530.130187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.629652 (E_RNA) where: Base-Base interactions energy: -388.707 where: short stacking energy: -142.500 Base-Backbone interact. energy: -1.583 local terms energy: -140.339145 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -38.274 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: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -520.770674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.770674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.208316 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.116 local terms energy: -140.739743 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -40.599 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -476.074156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.880934 (E_RNA) where: Base-Base interactions energy: -358.305 where: short stacking energy: -116.267 Base-Backbone interact. energy: 2.829 local terms energy: -121.405288 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -456.172963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.172963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.366069 (E_RNA) where: Base-Base interactions energy: -333.761 where: short stacking energy: -110.921 Base-Backbone interact. energy: -1.519 local terms energy: -125.086715 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -464.746934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.746934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.341579 (E_RNA) where: Base-Base interactions energy: -334.697 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.075 local terms energy: -132.569412 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -475.052989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.052989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.372747 (E_RNA) where: Base-Base interactions energy: -358.484 where: short stacking energy: -131.745 Base-Backbone interact. energy: 2.509 local terms energy: -125.550846 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -406.154675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.154675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.459247 (E_RNA) where: Base-Base interactions energy: -291.653 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.080 local terms energy: -119.726694 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -380.665227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.304366 (E_RNA) where: Base-Base interactions energy: -278.779 where: short stacking energy: -99.476 Base-Backbone interact. energy: 0.403 local terms energy: -113.928284 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 11.639 (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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -590.250022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402909 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.017 local terms energy: -161.980691 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -570.314332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.103302 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.002 local terms energy: -152.702809 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.513 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -532.655357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.655357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.572627 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -139.136 Base-Backbone interact. energy: 1.816 local terms energy: -144.843708 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -519.463124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.463124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872777 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.393 local terms energy: -143.264962 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 2.410 (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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -485.327977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.759751 (E_RNA) where: Base-Base interactions energy: -340.218 where: short stacking energy: -124.166 Base-Backbone interact. energy: 0.667 local terms energy: -147.209218 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -488.233372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.233372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.576617 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.028 local terms energy: -138.056032 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -463.305657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.305657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.855851 (E_RNA) where: Base-Base interactions energy: -342.047 where: short stacking energy: -130.703 Base-Backbone interact. energy: 0.221 local terms energy: -131.578242 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -446.273480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.273480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.782253 (E_RNA) where: Base-Base interactions energy: -325.781 where: short stacking energy: -103.747 Base-Backbone interact. energy: -0.034 local terms energy: -123.966517 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -376.107254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.107254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.194398 (E_RNA) where: Base-Base interactions energy: -281.999 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.478 local terms energy: -100.718025 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -400.092584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.092584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.210702 (E_RNA) where: Base-Base interactions energy: -292.539 where: short stacking energy: -104.872 Base-Backbone interact. energy: -1.127 local terms energy: -112.545529 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -592.410318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.410318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820896 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.009 local terms energy: -167.034934 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -579.394719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850074 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.002 local terms energy: -159.124777 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -538.013504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.013504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754133 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.177 local terms energy: -140.144015 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -493.763780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219847 (E_RNA) where: Base-Base interactions energy: -360.144 where: short stacking energy: -139.418 Base-Backbone interact. energy: 1.356 local terms energy: -137.432014 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -514.482383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614826 (E_RNA) where: Base-Base interactions energy: -377.371 where: short stacking energy: -138.418 Base-Backbone interact. energy: 2.651 local terms energy: -140.894680 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -41.013 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: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -482.759796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.759796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.595851 (E_RNA) where: Base-Base interactions energy: -352.203 where: short stacking energy: -125.077 Base-Backbone interact. energy: -0.269 local terms energy: -134.240441 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -470.584869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.584869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.817751 (E_RNA) where: Base-Base interactions energy: -349.688 where: short stacking energy: -123.964 Base-Backbone interact. energy: -1.206 local terms energy: -129.924072 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 10.233 (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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -449.621089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.621089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.475482 (E_RNA) where: Base-Base interactions energy: -324.056 where: short stacking energy: -118.755 Base-Backbone interact. energy: 0.120 local terms energy: -127.539197 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -381.666013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.666013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.023165 (E_RNA) where: Base-Base interactions energy: -285.271 where: short stacking energy: -92.609 Base-Backbone interact. energy: 2.175 local terms energy: -102.927492 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -431.249951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.249951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.170753 (E_RNA) where: Base-Base interactions energy: -325.336 where: short stacking energy: -114.930 Base-Backbone interact. energy: -0.128 local terms energy: -107.706867 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -589.549891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.726095 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.122 local terms energy: -165.622005 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.496 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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -580.483881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.665417 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.130 local terms energy: -158.493663 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -539.502990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.502990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.815228 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.758 local terms energy: -145.745882 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -43.287 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -497.945512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.945512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.926398 (E_RNA) where: Base-Base interactions energy: -375.936 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.127 local terms energy: -122.863466 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -34.666 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -519.840436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.840436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.377479 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -136.980 Base-Backbone interact. energy: -0.587 local terms energy: -134.154745 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -489.348464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.348464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.481831 (E_RNA) where: Base-Base interactions energy: -363.111 where: short stacking energy: -126.233 Base-Backbone interact. energy: 0.912 local terms energy: -130.256077 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -475.698127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.698127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188985 (E_RNA) where: Base-Base interactions energy: -354.951 where: short stacking energy: -127.389 Base-Backbone interact. energy: 0.701 local terms energy: -122.938661 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.491 (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: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -463.363704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.363704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.241125 (E_RNA) where: Base-Base interactions energy: -337.336 where: short stacking energy: -131.161 Base-Backbone interact. energy: 1.647 local terms energy: -137.552388 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -429.866635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.866635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.665155 (E_RNA) where: Base-Base interactions energy: -306.723 where: short stacking energy: -103.750 Base-Backbone interact. energy: 0.051 local terms energy: -125.993245 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -371.040355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.040355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.238996 (E_RNA) where: Base-Base interactions energy: -262.338 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.206 local terms energy: -116.695542 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -583.183564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.288786 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.290 local terms energy: -165.127956 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -540.610618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154966 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.338 local terms energy: -139.469790 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -38.725 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: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -577.996309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.157386 (E_RNA) where: Base-Base interactions energy: -420.230 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.007 local terms energy: -157.920074 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -536.102995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.102995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.783818 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -145.142 Base-Backbone interact. energy: 1.089 local terms energy: -139.842759 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -505.861638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.861638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.410736 (E_RNA) where: Base-Base interactions energy: -367.565 where: short stacking energy: -140.168 Base-Backbone interact. energy: 1.545 local terms energy: -141.391140 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -492.741262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.741262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.978946 (E_RNA) where: Base-Base interactions energy: -356.128 where: short stacking energy: -124.819 Base-Backbone interact. energy: 2.351 local terms energy: -140.477454 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -457.878625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.878625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.512260 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -126.960 Base-Backbone interact. energy: 4.321 local terms energy: -123.542517 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 9.634 (S_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: -458.219383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.219383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.182791 (E_RNA) where: Base-Base interactions energy: -331.191 where: short stacking energy: -118.884 Base-Backbone interact. energy: 2.770 local terms energy: -134.761536 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -464.840038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.840038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.689049 (E_RNA) where: Base-Base interactions energy: -344.964 where: short stacking energy: -128.311 Base-Backbone interact. energy: -0.761 local terms energy: -129.176969 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -373.004405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.004405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469690 (E_RNA) where: Base-Base interactions energy: -292.835 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.292 local terms energy: -82.343122 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -21.334 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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -590.053724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.053724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869572 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.001 local terms energy: -171.219924 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -53.964 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: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -548.163308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.868948 (E_RNA) where: Base-Base interactions energy: -400.277 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.183 local terms energy: -148.408918 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -571.960025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121596 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.578 local terms energy: -147.569687 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -547.305016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.305016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.868932 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -148.523 Base-Backbone interact. energy: 1.450 local terms energy: -144.292670 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -42.418 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -490.835604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.835604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184028 (E_RNA) where: Base-Base interactions energy: -354.145 where: short stacking energy: -137.415 Base-Backbone interact. energy: 0.261 local terms energy: -144.299979 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -491.546786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.546786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.617171 (E_RNA) where: Base-Base interactions energy: -369.938 where: short stacking energy: -140.967 Base-Backbone interact. energy: 6.148 local terms energy: -129.827718 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -468.428861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.428861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.811898 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.023 local terms energy: -121.263204 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -469.960378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.420203 (E_RNA) where: Base-Base interactions energy: -346.969 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.009 local terms energy: -128.442357 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -474.682617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.682617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.160361 (E_RNA) where: Base-Base interactions energy: -353.302 where: short stacking energy: -127.799 Base-Backbone interact. energy: 0.249 local terms energy: -127.352407 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -356.648844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.648844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.195183 (E_RNA) where: Base-Base interactions energy: -273.704 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.838 local terms energy: -94.653036 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 12.546 (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: 31 Temperature: 0.900000 Total energy: -587.305386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540576 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.001 local terms energy: -172.441432 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.510 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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -578.754272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013332 (E_RNA) where: Base-Base interactions energy: -419.791 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.163 local terms energy: -159.059347 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.979 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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -544.900061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.614563 (E_RNA) where: Base-Base interactions energy: -392.363 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.146 local terms energy: -153.207243 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -495.137713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.137713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506949 (E_RNA) where: Base-Base interactions energy: -356.585 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.711 local terms energy: -139.211252 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -38.666 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -529.799146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.799146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.708825 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -140.679 Base-Backbone interact. energy: 2.996 local terms energy: -142.848795 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -492.984108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726146 (E_RNA) where: Base-Base interactions energy: -362.246 where: short stacking energy: -129.055 Base-Backbone interact. energy: 0.000 local terms energy: -133.480643 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -479.260726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.260726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059995 (E_RNA) where: Base-Base interactions energy: -344.476 where: short stacking energy: -122.608 Base-Backbone interact. energy: 1.482 local terms energy: -140.066072 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -456.804816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.804816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.415422 (E_RNA) where: Base-Base interactions energy: -333.597 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.241 local terms energy: -130.870331 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -455.036222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.036222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.340245 (E_RNA) where: Base-Base interactions energy: -325.955 where: short stacking energy: -120.720 Base-Backbone interact. energy: -0.284 local terms energy: -133.101935 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -376.925650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.925650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.867306 (E_RNA) where: Base-Base interactions energy: -273.668 where: short stacking energy: -95.264 Base-Backbone interact. energy: -1.742 local terms energy: -106.457985 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -594.704642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848868 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.007 local terms energy: -171.140767 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.696 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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -585.912426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251731 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.003 local terms energy: -160.828228 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -534.828736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.828736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.568988 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.270 local terms energy: -145.265604 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -506.703971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.703971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524709 (E_RNA) where: Base-Base interactions energy: -372.874 where: short stacking energy: -142.123 Base-Backbone interact. energy: 0.564 local terms energy: -140.315940 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -536.335567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.335567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718770 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -145.129 Base-Backbone interact. energy: 0.983 local terms energy: -134.205527 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -39.263 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -508.659110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.659110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.612820 (E_RNA) where: Base-Base interactions energy: -374.219 where: short stacking energy: -144.017 Base-Backbone interact. energy: 2.203 local terms energy: -139.597485 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -472.768321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.768321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.125603 (E_RNA) where: Base-Base interactions energy: -328.333 where: short stacking energy: -127.575 Base-Backbone interact. energy: -0.298 local terms energy: -149.922890 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -472.890144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.890144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.241922 (E_RNA) where: Base-Base interactions energy: -346.823 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.213 local terms energy: -130.205884 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -448.292348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.292348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.764069 (E_RNA) where: Base-Base interactions energy: -325.303 where: short stacking energy: -113.896 Base-Backbone interact. energy: 2.905 local terms energy: -128.365974 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -376.386357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.386357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.923670 (E_RNA) where: Base-Base interactions energy: -286.584 where: short stacking energy: -103.177 Base-Backbone interact. energy: 3.296 local terms energy: -102.636487 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -593.670929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.670929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316647 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.002 local terms energy: -165.848732 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.015 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -585.644785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.706643 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.001 local terms energy: -165.369268 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -557.350386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.350386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.592869 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.251 local terms energy: -147.127834 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -545.119608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.556930 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -147.812 Base-Backbone interact. energy: 0.319 local terms energy: -145.631786 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.885 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -496.192362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.192362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.542456 (E_RNA) where: Base-Base interactions energy: -370.123 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.324 local terms energy: -131.782692 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -504.797055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.797055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.820324 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.115 local terms energy: -139.828283 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -480.398719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.398719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.521733 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -124.333 Base-Backbone interact. energy: -1.543 local terms energy: -122.337720 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -457.412457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.412457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.317806 (E_RNA) where: Base-Base interactions energy: -331.640 where: short stacking energy: -118.944 Base-Backbone interact. energy: -0.848 local terms energy: -127.830571 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -454.460255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.460255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.786327 (E_RNA) where: Base-Base interactions energy: -330.468 where: short stacking energy: -127.489 Base-Backbone interact. energy: 2.934 local terms energy: -130.252227 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 3.326 (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: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -386.150415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.150415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.292151 (E_RNA) where: Base-Base interactions energy: -274.381 where: short stacking energy: -103.200 Base-Backbone interact. energy: 1.349 local terms energy: -119.260089 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -589.617166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.617166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990378 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.001 local terms energy: -159.598235 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.052 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -583.172388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.422406 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.001 local terms energy: -154.729020 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.112 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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -548.952006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399356 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.182 local terms energy: -144.799198 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -42.090 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -536.583861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.583861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931194 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -150.007 Base-Backbone interact. energy: 0.228 local terms energy: -146.455395 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -516.128036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.128036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.758117 (E_RNA) where: Base-Base interactions energy: -379.875 where: short stacking energy: -139.544 Base-Backbone interact. energy: -1.464 local terms energy: -135.419501 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -37.836 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: 34 Temperature: 1.150000 Total energy: -485.259077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.259077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.811384 (E_RNA) where: Base-Base interactions energy: -343.659 where: short stacking energy: -132.581 Base-Backbone interact. energy: -0.542 local terms energy: -143.668343 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -474.913163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.913163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.143308 (E_RNA) where: Base-Base interactions energy: -353.156 where: short stacking energy: -127.366 Base-Backbone interact. energy: 0.251 local terms energy: -123.238534 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -34.980 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -475.159619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.159619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.302174 (E_RNA) where: Base-Base interactions energy: -353.496 where: short stacking energy: -124.876 Base-Backbone interact. energy: -0.434 local terms energy: -128.371306 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -450.985609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.985609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.823007 (E_RNA) where: Base-Base interactions energy: -335.128 where: short stacking energy: -123.905 Base-Backbone interact. energy: 0.335 local terms energy: -121.030129 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -383.977470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.977470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.859734 (E_RNA) where: Base-Base interactions energy: -300.438 where: short stacking energy: -96.279 Base-Backbone interact. energy: 1.005 local terms energy: -94.426918 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -587.004323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169158 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.001 local terms energy: -172.250198 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -587.697078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.174725 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.001 local terms energy: -163.456275 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -541.986434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.986434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.958796 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -140.554 Base-Backbone interact. energy: 0.416 local terms energy: -152.397610 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -540.601719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.601719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361958 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.141 local terms energy: -149.216706 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -517.484190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.484190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.098176 (E_RNA) where: Base-Base interactions energy: -373.909 where: short stacking energy: -138.838 Base-Backbone interact. energy: 0.330 local terms energy: -145.518720 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -471.242311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.242311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.151909 (E_RNA) where: Base-Base interactions energy: -339.034 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.154 local terms energy: -132.963990 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -484.057539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.057539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.575990 (E_RNA) where: Base-Base interactions energy: -353.197 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.032 local terms energy: -134.762371 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -504.257839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.633321 (E_RNA) where: Base-Base interactions energy: -369.376 where: short stacking energy: -135.807 Base-Backbone interact. energy: -0.921 local terms energy: -139.336610 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -36.696 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: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -452.084272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.084272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.075272 (E_RNA) where: Base-Base interactions energy: -336.048 where: short stacking energy: -122.679 Base-Backbone interact. energy: 1.844 local terms energy: -120.870471 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 2.991 (S_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: 35 Temperature: 1.350000 Total energy: -351.046973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.046973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.370690 (E_RNA) where: Base-Base interactions energy: -252.071 where: short stacking energy: -87.857 Base-Backbone interact. energy: -0.292 local terms energy: -107.006981 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -589.879755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.879755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284123 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.003 local terms energy: -167.223630 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -577.400058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577513 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.001 local terms energy: -150.641834 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.958 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -548.901509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.901509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.474655 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -150.619 Base-Backbone interact. energy: -1.072 local terms energy: -143.064850 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -541.981855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.949876 (E_RNA) where: Base-Base interactions energy: -407.391 where: short stacking energy: -144.247 Base-Backbone interact. energy: 1.121 local terms energy: -136.679661 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -525.117156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.117156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.750470 (E_RNA) where: Base-Base interactions energy: -377.676 where: short stacking energy: -141.394 Base-Backbone interact. energy: 0.191 local terms energy: -148.264745 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -42.830 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: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -477.957185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.957185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.382137 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -136.479 Base-Backbone interact. energy: 1.845 local terms energy: -119.234900 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -503.599119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.599119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.362805 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.488 local terms energy: -148.718389 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -472.656932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.656932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.750606 (E_RNA) where: Base-Base interactions energy: -353.330 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.014 local terms energy: -121.406532 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -458.690720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.690720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.315570 (E_RNA) where: Base-Base interactions energy: -351.377 where: short stacking energy: -130.511 Base-Backbone interact. energy: 0.157 local terms energy: -110.095752 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -372.410116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.410116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.877759 (E_RNA) where: Base-Base interactions energy: -278.712 where: short stacking energy: -100.844 Base-Backbone interact. energy: 1.239 local terms energy: -103.404668 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -590.605684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.605684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919422 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.001 local terms energy: -168.714569 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -49.900 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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -593.623710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023426 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.041 local terms energy: -164.397587 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -52.109 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -546.133649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.133649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.976761 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.128 local terms energy: -156.983204 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -522.153596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.153596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.929507 (E_RNA) where: Base-Base interactions energy: -388.922 where: short stacking energy: -150.095 Base-Backbone interact. energy: 1.127 local terms energy: -135.135032 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -38.608 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -522.785903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.414851 (E_RNA) where: Base-Base interactions energy: -382.818 where: short stacking energy: -140.843 Base-Backbone interact. energy: 0.307 local terms energy: -141.903862 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.517 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -488.157388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.157388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.167457 (E_RNA) where: Base-Base interactions energy: -365.246 where: short stacking energy: -131.418 Base-Backbone interact. energy: -0.695 local terms energy: -128.563301 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -485.817691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.817691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.703588 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -132.611 Base-Backbone interact. energy: 0.246 local terms energy: -122.585335 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 3.886 (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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -471.923021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.923021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.642518 (E_RNA) where: Base-Base interactions energy: -346.534 where: short stacking energy: -130.534 Base-Backbone interact. energy: -0.459 local terms energy: -125.649833 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -455.822556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.822556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.939319 (E_RNA) where: Base-Base interactions energy: -336.776 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.005 local terms energy: -126.157954 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -349.134494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.134494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.527017 (E_RNA) where: Base-Base interactions energy: -257.723 where: short stacking energy: -96.740 Base-Backbone interact. energy: -1.014 local terms energy: -105.790125 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 15.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -592.619081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754068 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.001 local terms energy: -166.974648 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -590.710375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.710375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900947 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.004 local terms energy: -166.454121 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -538.902867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.902867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.407903 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.124 local terms energy: -152.521183 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -40.013 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: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -535.194587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.194587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.024763 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.428 local terms energy: -145.746680 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -512.730361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.730361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.634803 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -138.189 Base-Backbone interact. energy: -1.024 local terms energy: -141.287471 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -523.687815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.687815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.266478 (E_RNA) where: Base-Base interactions energy: -379.140 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.322 local terms energy: -144.804465 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -41.242 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -498.321407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.321407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.947641 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.161 local terms energy: -117.054798 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -3.827 tors. eta vs tors. theta energy: -39.423 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -452.635649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.635649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.545465 (E_RNA) where: Base-Base interactions energy: -340.523 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.388 local terms energy: -120.634435 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -461.319966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.319966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.856100 (E_RNA) where: Base-Base interactions energy: -335.991 where: short stacking energy: -127.339 Base-Backbone interact. energy: 2.115 local terms energy: -134.082959 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -360.336928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.336928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.363088 (E_RNA) where: Base-Base interactions energy: -268.837 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.917 local terms energy: -100.608720 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 10.026 (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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -590.926428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.108665 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.000 local terms energy: -166.328371 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -589.393998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.393998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623472 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.003 local terms energy: -165.375516 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -542.782119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.782119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.461883 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -149.466 Base-Backbone interact. energy: 1.072 local terms energy: -149.026125 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -548.482178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.482178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193660 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.022 local terms energy: -151.329376 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -498.481781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.481781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.519977 (E_RNA) where: Base-Base interactions energy: -360.261 where: short stacking energy: -134.832 Base-Backbone interact. energy: -0.637 local terms energy: -144.621684 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -513.076953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.076953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.321251 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -135.034 Base-Backbone interact. energy: 0.615 local terms energy: -136.670481 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.244 (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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -482.534457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.831398 (E_RNA) where: Base-Base interactions energy: -362.706 where: short stacking energy: -132.176 Base-Backbone interact. energy: 0.702 local terms energy: -126.827393 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -481.875478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.875478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.157815 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.271 local terms energy: -131.318009 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -444.441482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.441482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.618095 (E_RNA) where: Base-Base interactions energy: -325.796 where: short stacking energy: -116.966 Base-Backbone interact. energy: -0.364 local terms energy: -120.457517 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -369.255400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.255400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.585482 (E_RNA) where: Base-Base interactions energy: -266.533 where: short stacking energy: -102.031 Base-Backbone interact. energy: -0.525 local terms energy: -114.527330 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 12.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -597.087258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670224 (E_RNA) where: Base-Base interactions energy: -437.050 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.005 local terms energy: -160.615973 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.914 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: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -577.062732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.062732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339073 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.010 local terms energy: -156.830958 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -543.082523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.082523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.530138 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -150.332 Base-Backbone interact. energy: 2.596 local terms energy: -139.287088 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -530.812120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.812120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227464 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -141.162 Base-Backbone interact. energy: 2.289 local terms energy: -141.007418 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -39.361 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -518.054817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.054817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.666940 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -135.888 Base-Backbone interact. energy: 0.260 local terms energy: -142.123655 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -507.824499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.824499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.539493 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.470 local terms energy: -146.949291 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -483.600614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.600614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.362042 (E_RNA) where: Base-Base interactions energy: -362.351 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.070 local terms energy: -122.940855 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -504.170543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.170543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338516 (E_RNA) where: Base-Base interactions energy: -363.840 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.737 local terms energy: -141.761702 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 2.168 (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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -441.887717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.887717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.002068 (E_RNA) where: Base-Base interactions energy: -326.027 where: short stacking energy: -122.730 Base-Backbone interact. energy: -1.479 local terms energy: -116.495445 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -351.743912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.743912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.658997 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -98.758 Base-Backbone interact. energy: 0.455 local terms energy: -118.951085 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 20.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -592.623234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895962 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.011 local terms energy: -167.337589 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -584.198741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.372050 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.024 local terms energy: -161.500616 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -543.606823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.606823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431759 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.203 local terms energy: -162.140290 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -42.860 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -533.397084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.397084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803532 (E_RNA) where: Base-Base interactions energy: -393.618 where: short stacking energy: -141.099 Base-Backbone interact. energy: 0.159 local terms energy: -140.344905 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -40.233 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: 41 Temperature: 1.100000 Total energy: -516.780759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.067665 (E_RNA) where: Base-Base interactions energy: -378.424 where: short stacking energy: -143.173 Base-Backbone interact. energy: 0.831 local terms energy: -139.474554 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -495.024588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.024588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.974544 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.013 local terms energy: -135.877004 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -472.646436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.646436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.198192 (E_RNA) where: Base-Base interactions energy: -338.893 where: short stacking energy: -125.536 Base-Backbone interact. energy: -0.539 local terms energy: -137.766134 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 4.552 (S_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: 41 Temperature: 1.250000 Total energy: -489.851672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.851672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.311548 (E_RNA) where: Base-Base interactions energy: -366.886 where: short stacking energy: -133.938 Base-Backbone interact. energy: 1.596 local terms energy: -126.021125 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -454.063044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.063044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.418815 (E_RNA) where: Base-Base interactions energy: -329.001 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.133 local terms energy: -129.284133 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 4.356 (S_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: 41 Temperature: 1.350000 Total energy: -358.008597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.008597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.944652 (E_RNA) where: Base-Base interactions energy: -260.265 where: short stacking energy: -110.395 Base-Backbone interact. energy: 2.653 local terms energy: -108.333223 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -599.319482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531622 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.599 local terms energy: -173.460516 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.247 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -573.840310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960190 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.009 local terms energy: -154.050842 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -543.378763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.378763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859366 (E_RNA) where: Base-Base interactions energy: -403.566 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.078 local terms energy: -140.215671 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -44.214 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -533.677477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.677477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.721261 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -147.914 Base-Backbone interact. energy: 1.933 local terms energy: -140.582600 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -510.046179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.046179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.463997 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -136.005 Base-Backbone interact. energy: 3.159 local terms energy: -135.971102 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.953 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: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -504.791007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.791007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.456269 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.569 local terms energy: -129.131881 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -490.734476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.734476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.873404 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.606 local terms energy: -135.084396 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 3.139 (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: 42 Temperature: 1.250000 Total energy: -478.218302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.218302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.879631 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.493 local terms energy: -124.938570 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 6.661 (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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -436.147050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.147050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.563103 (E_RNA) where: Base-Base interactions energy: -326.861 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.494 local terms energy: -115.208308 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -363.068226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.068226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.534331 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -101.855 Base-Backbone interact. energy: 3.225 local terms energy: -103.573212 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 11.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -595.184935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291065 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.001 local terms energy: -169.974654 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -583.706261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093331 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.004 local terms energy: -158.823464 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -550.761915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.761915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.573259 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.650 local terms energy: -152.214270 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -42.862 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -525.596242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.596242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073230 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.118 local terms energy: -141.585788 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -505.024136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.024136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.388063 (E_RNA) where: Base-Base interactions energy: -360.889 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.050 local terms energy: -147.448874 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 3.364 (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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -510.490865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.490865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.722657 (E_RNA) where: Base-Base interactions energy: -369.703 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.090 local terms energy: -143.929114 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -495.455146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.455146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.896227 (E_RNA) where: Base-Base interactions energy: -362.028 where: short stacking energy: -130.193 Base-Backbone interact. energy: -1.069 local terms energy: -132.798875 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -448.031542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.031542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.785571 (E_RNA) where: Base-Base interactions energy: -332.271 where: short stacking energy: -126.415 Base-Backbone interact. energy: -0.442 local terms energy: -119.072698 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -470.175867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.175867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.157226 (E_RNA) where: Base-Base interactions energy: -341.978 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.428 local terms energy: -129.750952 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -370.233291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.233291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.121798 (E_RNA) where: Base-Base interactions energy: -284.866 where: short stacking energy: -99.733 Base-Backbone interact. energy: 1.395 local terms energy: -100.650705 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 13.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -596.785844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188499 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.001 local terms energy: -169.301529 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -585.287119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472131 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.001 local terms energy: -160.305001 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -556.410951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.410951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.033280 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.034 local terms energy: -156.864762 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -43.159 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -524.430507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.430507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.818806 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -147.633 Base-Backbone interact. energy: 0.723 local terms energy: -128.745363 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -509.908197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.908197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.044293 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -134.962 Base-Backbone interact. energy: -1.055 local terms energy: -137.017828 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 1.136 (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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -495.421325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.421325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551866 (E_RNA) where: Base-Base interactions energy: -366.269 where: short stacking energy: -145.015 Base-Backbone interact. energy: 2.111 local terms energy: -133.393723 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -498.233038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.233038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.815614 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -137.129 Base-Backbone interact. energy: 1.175 local terms energy: -137.575354 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -439.427082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.427082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.842236 (E_RNA) where: Base-Base interactions energy: -314.771 where: short stacking energy: -113.814 Base-Backbone interact. energy: 0.287 local terms energy: -129.358016 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 4.415 (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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -479.922808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.922808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.434714 (E_RNA) where: Base-Base interactions energy: -340.145 where: short stacking energy: -131.458 Base-Backbone interact. energy: -0.568 local terms energy: -143.722577 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -330.170337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.170337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.382534 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -85.614 Base-Backbone interact. energy: -0.210 local terms energy: -79.236469 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -3.803 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 11.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -595.597052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.597052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.653441 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.123 local terms energy: -171.510086 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -591.124314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214857 (E_RNA) where: Base-Base interactions energy: -428.114 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.413 local terms energy: -162.688001 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -557.290577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.290577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.672528 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -146.793 Base-Backbone interact. energy: 3.318 local terms energy: -156.544485 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -41.689 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -519.947184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.947184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.715798 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -138.262 Base-Backbone interact. energy: 1.276 local terms energy: -145.122990 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -519.301258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.301258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.558068 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -138.376 Base-Backbone interact. energy: 1.896 local terms energy: -144.625866 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.176387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.176387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.105425 (E_RNA) where: Base-Base interactions energy: -371.967 where: short stacking energy: -140.812 Base-Backbone interact. energy: 0.162 local terms energy: -134.300561 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -37.551 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -486.306601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.306601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.462799 (E_RNA) where: Base-Base interactions energy: -363.554 where: short stacking energy: -135.186 Base-Backbone interact. energy: 1.632 local terms energy: -128.555994 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -486.545387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.545387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.318158 (E_RNA) where: Base-Base interactions energy: -364.805 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.525 local terms energy: -124.987991 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -39.379 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -447.602374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.602374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.035736 (E_RNA) where: Base-Base interactions energy: -334.179 where: short stacking energy: -113.502 Base-Backbone interact. energy: 0.358 local terms energy: -115.214474 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 1.433 (S_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: 45 Temperature: 1.350000 Total energy: -342.854297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.854297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.868982 (E_RNA) where: Base-Base interactions energy: -252.817 where: short stacking energy: -84.332 Base-Backbone interact. energy: -1.012 local terms energy: -108.039188 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 19.015 (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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -597.146939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.238954 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.002 local terms energy: -167.545634 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -589.647545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337354 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.122 local terms energy: -164.010599 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -536.367448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.634153 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.141 local terms energy: -142.782606 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -521.303302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.303302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.690026 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.248 local terms energy: -134.869164 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -512.894273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.894273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.158127 (E_RNA) where: Base-Base interactions energy: -370.050 where: short stacking energy: -142.488 Base-Backbone interact. energy: 1.361 local terms energy: -145.469301 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 1.264 (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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -514.560921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.560921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.530741 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -141.246 Base-Backbone interact. energy: 0.167 local terms energy: -131.867230 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -512.976760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.976760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.291675 (E_RNA) where: Base-Base interactions energy: -373.858 where: short stacking energy: -144.982 Base-Backbone interact. energy: -1.002 local terms energy: -140.684726 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -460.395714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.395714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.848442 (E_RNA) where: Base-Base interactions energy: -348.355 where: short stacking energy: -132.089 Base-Backbone interact. energy: 3.212 local terms energy: -120.075936 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -428.595846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.595846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.789329 (E_RNA) where: Base-Base interactions energy: -316.304 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.176 local terms energy: -113.309551 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -32.341 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: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -328.212459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.212459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.903970 (E_RNA) where: Base-Base interactions energy: -238.350 where: short stacking energy: -91.498 Base-Backbone interact. energy: -0.514 local terms energy: -102.039829 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -592.320546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461158 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.001 local terms energy: -162.440970 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -585.984014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070764 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.002 local terms energy: -164.632329 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -550.831249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.831249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.283198 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.172 local terms energy: -153.384449 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.352 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: 47 Temperature: 1.050000 Total energy: -523.876796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.876796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.190974 (E_RNA) where: Base-Base interactions energy: -378.931 where: short stacking energy: -139.873 Base-Backbone interact. energy: -0.449 local terms energy: -145.810548 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -41.434 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -522.504130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.504130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.035951 (E_RNA) where: Base-Base interactions energy: -383.343 where: short stacking energy: -143.211 Base-Backbone interact. energy: 0.866 local terms energy: -140.558989 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -39.953 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -517.292733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.292733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268904 (E_RNA) where: Base-Base interactions energy: -388.852 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.855 local terms energy: -129.145844 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -501.800687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764696 (E_RNA) where: Base-Base interactions energy: -380.463 where: short stacking energy: -137.526 Base-Backbone interact. energy: 0.040 local terms energy: -123.341866 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -450.515293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.515293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.107193 (E_RNA) where: Base-Base interactions energy: -334.104 where: short stacking energy: -119.837 Base-Backbone interact. energy: -0.030 local terms energy: -121.021245 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -449.755296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.755296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.761703 (E_RNA) where: Base-Base interactions energy: -331.596 where: short stacking energy: -118.056 Base-Backbone interact. energy: 0.763 local terms energy: -120.928286 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -343.893058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.893058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776998 (E_RNA) where: Base-Base interactions energy: -245.713 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.651 local terms energy: -107.412339 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 9.884 (S_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: 48 Temperature: 0.900000 Total energy: -594.623674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.081393 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.000 local terms energy: -170.856611 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -587.102681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331718 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.207 local terms energy: -158.638757 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.154 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -552.040565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.040565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.082461 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -155.713 Base-Backbone interact. energy: 1.183 local terms energy: -142.102120 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -522.463354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.463354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.769507 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -138.254 Base-Backbone interact. energy: 1.339 local terms energy: -141.402636 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -531.048926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.048926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.785268 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.470 local terms energy: -127.844406 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -43.419 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: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -524.958443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.958443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.932228 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.929 local terms energy: -138.495791 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.186 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -486.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.325044 (E_RNA) where: Base-Base interactions energy: -354.510 where: short stacking energy: -126.802 Base-Backbone interact. energy: -0.147 local terms energy: -133.667706 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -510.213630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.213630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.473726 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.006 local terms energy: -121.097867 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -38.629 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -442.226670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.226670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.406097 (E_RNA) where: Base-Base interactions energy: -325.471 where: short stacking energy: -108.150 Base-Backbone interact. energy: 0.100 local terms energy: -120.503389 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -346.483506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.483506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.868148 (E_RNA) where: Base-Base interactions energy: -259.291 where: short stacking energy: -87.905 Base-Backbone interact. energy: -0.037 local terms energy: -99.539735 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 12.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -602.882349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.882349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041173 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.576 local terms energy: -170.451211 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -587.822764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986342 (E_RNA) where: Base-Base interactions energy: -422.933 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.000 local terms energy: -165.052878 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.318 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -545.425881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.451619 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.186 local terms energy: -143.884334 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -531.483680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.483680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873105 (E_RNA) where: Base-Base interactions energy: -387.099 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.046 local terms energy: -144.727983 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -45.337 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -512.684576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.684576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.208471 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.806 local terms energy: -123.655838 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -515.772218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.772218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342851 (E_RNA) where: Base-Base interactions energy: -365.330 where: short stacking energy: -133.457 Base-Backbone interact. energy: 1.265 local terms energy: -154.278232 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -483.255258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.255258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.786082 (E_RNA) where: Base-Base interactions energy: -352.315 where: short stacking energy: -124.147 Base-Backbone interact. energy: -0.010 local terms energy: -132.461255 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -485.522751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.273643 (E_RNA) where: Base-Base interactions energy: -355.883 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.613 local terms energy: -129.777972 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -36.580 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: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -412.119457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.119457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.643934 (E_RNA) where: Base-Base interactions energy: -309.896 where: short stacking energy: -113.080 Base-Backbone interact. energy: 0.256 local terms energy: -111.004510 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -346.210557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.210557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.834804 (E_RNA) where: Base-Base interactions energy: -253.411 where: short stacking energy: -89.802 Base-Backbone interact. energy: 1.830 local terms energy: -106.253419 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -593.998741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.998741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550003 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.001 local terms energy: -165.418878 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -587.658090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.658090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.857376 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.001 local terms energy: -161.786850 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -551.785025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.785025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.411067 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.228 local terms energy: -148.993704 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -526.771483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.771483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.966154 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.294 local terms energy: -138.224113 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -530.163183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.163183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.912518 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.465 local terms energy: -144.362035 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -41.142 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -508.343193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.343193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.204121 (E_RNA) where: Base-Base interactions energy: -366.095 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.541 local terms energy: -142.568232 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -495.187181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.187181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.392004 (E_RNA) where: Base-Base interactions energy: -360.394 where: short stacking energy: -133.484 Base-Backbone interact. energy: 0.035 local terms energy: -137.032630 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 2.205 (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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -484.132300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.132300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.575151 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -122.002 Base-Backbone interact. energy: -0.028 local terms energy: -134.238979 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -418.425631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.425631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.670954 (E_RNA) where: Base-Base interactions energy: -308.176 where: short stacking energy: -112.160 Base-Backbone interact. energy: 3.132 local terms energy: -118.082756 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -345.597298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.597298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.310505 (E_RNA) where: Base-Base interactions energy: -268.673 where: short stacking energy: -103.350 Base-Backbone interact. energy: -0.985 local terms energy: -86.652874 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 10.713 (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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -594.468657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793483 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.002 local terms energy: -163.575780 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.994 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -560.728675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287215 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -155.306 Base-Backbone interact. energy: 0.488 local terms energy: -153.053376 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -582.091290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.091290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190087 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.004 local terms energy: -156.385971 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -558.307205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.509862 (E_RNA) where: Base-Base interactions energy: -408.928 where: short stacking energy: -159.368 Base-Backbone interact. energy: 1.718 local terms energy: -151.299752 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -523.338787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.338787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.878024 (E_RNA) where: Base-Base interactions energy: -388.947 where: short stacking energy: -137.643 Base-Backbone interact. energy: -0.615 local terms energy: -134.316065 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -516.618322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.618322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.396480 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -138.506 Base-Backbone interact. energy: 0.687 local terms energy: -138.088843 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -481.211334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.211334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528865 (E_RNA) where: Base-Base interactions energy: -353.858 where: short stacking energy: -136.683 Base-Backbone interact. energy: 0.287 local terms energy: -131.146923 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -493.769665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.769665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.865120 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.909 local terms energy: -131.827107 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -417.319526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.319526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.963505 (E_RNA) where: Base-Base interactions energy: -294.970 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.509 local terms energy: -130.483653 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 8.644 (S_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: 51 Temperature: 1.350000 Total energy: -362.072437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.072437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.291066 (E_RNA) where: Base-Base interactions energy: -277.939 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.581 local terms energy: -96.771208 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 13.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -593.944925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176222 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.005 local terms energy: -158.796118 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -555.154279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538788 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.057 local terms energy: -144.613765 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -584.035552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.295066 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.002 local terms energy: -160.567275 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -545.384956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.384956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790024 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.173 local terms energy: -144.950139 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -524.677962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.677962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.084981 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -146.285 Base-Backbone interact. energy: 3.141 local terms energy: -133.731751 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -504.106223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.106223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.955394 (E_RNA) where: Base-Base interactions energy: -364.557 where: short stacking energy: -144.444 Base-Backbone interact. energy: 0.633 local terms energy: -145.032041 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -501.766994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.766994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.505490 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -141.773 Base-Backbone interact. energy: 1.024 local terms energy: -120.592378 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -39.169 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: 52 Temperature: 1.250000 Total energy: -487.395451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.395451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.165923 (E_RNA) where: Base-Base interactions energy: -356.848 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.008 local terms energy: -132.309952 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -396.361172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.361172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.457891 (E_RNA) where: Base-Base interactions energy: -300.006 where: short stacking energy: -98.621 Base-Backbone interact. energy: -0.077 local terms energy: -101.715699 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -382.976347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.976347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.617000 (E_RNA) where: Base-Base interactions energy: -277.362 where: short stacking energy: -95.157 Base-Backbone interact. energy: 0.810 local terms energy: -119.064935 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 12.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -600.583024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.583024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.717188 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.570 local terms energy: -166.589153 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -52.252 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: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -589.851043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.900108 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.000 local terms energy: -166.078797 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -553.844641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.844641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324916 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -149.867 Base-Backbone interact. energy: 3.619 local terms energy: -159.053836 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -559.632935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.632935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731977 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -157.510 Base-Backbone interact. energy: 0.635 local terms energy: -155.270022 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -46.617 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -510.922230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.922230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.263384 (E_RNA) where: Base-Base interactions energy: -373.620 where: short stacking energy: -134.578 Base-Backbone interact. energy: -1.012 local terms energy: -138.631669 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 2.341 (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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -509.950896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.950896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.209709 (E_RNA) where: Base-Base interactions energy: -375.546 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.245 local terms energy: -135.418873 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -530.793754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.793754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.723404 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -136.270 Base-Backbone interact. energy: 2.186 local terms energy: -147.614116 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -485.641154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.641154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.599752 (E_RNA) where: Base-Base interactions energy: -351.966 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.768 local terms energy: -135.865579 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -388.408306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.408306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.763581 (E_RNA) where: Base-Base interactions energy: -279.513 where: short stacking energy: -111.318 Base-Backbone interact. energy: -0.717 local terms energy: -115.786032 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -371.007302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.007302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.687724 (E_RNA) where: Base-Base interactions energy: -276.387 where: short stacking energy: -108.547 Base-Backbone interact. energy: -1.528 local terms energy: -105.773065 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -595.403588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.762823 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.003 local terms energy: -166.459152 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -49.604 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -590.840061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047588 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.001 local terms energy: -168.793559 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -559.335144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.817627 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.290 local terms energy: -145.904962 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -564.845823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.845823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165144 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -157.451 Base-Backbone interact. energy: 0.565 local terms energy: -159.159104 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -516.410063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.410063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315612 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -136.648 Base-Backbone interact. energy: -0.275 local terms energy: -150.949267 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -510.826545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.826545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.895029 (E_RNA) where: Base-Base interactions energy: -366.493 where: short stacking energy: -137.660 Base-Backbone interact. energy: -2.210 local terms energy: -143.191135 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -41.255 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -486.344799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.344799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739908 (E_RNA) where: Base-Base interactions energy: -351.704 where: short stacking energy: -134.471 Base-Backbone interact. energy: 0.099 local terms energy: -138.135042 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -494.369062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.369062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.931922 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.507 local terms energy: -137.684541 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -407.128276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.128276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.323320 (E_RNA) where: Base-Base interactions energy: -306.338 where: short stacking energy: -118.045 Base-Backbone interact. energy: 1.208 local terms energy: -111.192583 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -408.534378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.534378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.018622 (E_RNA) where: Base-Base interactions energy: -308.337 where: short stacking energy: -103.039 Base-Backbone interact. energy: 2.049 local terms energy: -106.039310 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -591.049722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.330347 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.813 local terms energy: -165.674906 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -564.726663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.283284 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.339 local terms energy: -152.551944 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -579.551125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824238 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.041 local terms energy: -160.828810 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -47.142 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: 55 Temperature: 1.050000 Total energy: -530.428494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.428494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.365571 (E_RNA) where: Base-Base interactions energy: -387.306 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.124 local terms energy: -143.934882 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -567.080178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398627 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.002 local terms energy: -153.644442 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -494.383876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.383876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.165053 (E_RNA) where: Base-Base interactions energy: -366.149 where: short stacking energy: -135.727 Base-Backbone interact. energy: 0.959 local terms energy: -130.974239 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -495.348183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.348183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.958509 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -133.022 Base-Backbone interact. energy: 3.637 local terms energy: -137.419335 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -504.366508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.366508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.128100 (E_RNA) where: Base-Base interactions energy: -374.289 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.883 local terms energy: -129.956108 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -397.747719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.747719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.806440 (E_RNA) where: Base-Base interactions energy: -297.732 where: short stacking energy: -105.708 Base-Backbone interact. energy: 2.646 local terms energy: -111.720700 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 9.059 (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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -387.741500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.741500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.507542 (E_RNA) where: Base-Base interactions energy: -289.130 where: short stacking energy: -115.745 Base-Backbone interact. energy: 3.047 local terms energy: -114.084717 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 11.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -593.920804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092020 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.001 local terms energy: -161.607183 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.116 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -569.249005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.400156 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.438 local terms energy: -156.455154 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -577.905315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.905315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340163 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.001 local terms energy: -156.657512 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -50.899 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: 56 Temperature: 1.050000 Total energy: -533.042474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.835163 (E_RNA) where: Base-Base interactions energy: -384.243 where: short stacking energy: -146.246 Base-Backbone interact. energy: 0.450 local terms energy: -150.042246 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -40.302 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -568.316957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.667081 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.001 local terms energy: -153.825195 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -46.917 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -496.403297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.403297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.309961 (E_RNA) where: Base-Base interactions energy: -365.857 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.060 local terms energy: -131.392907 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -36.349 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -509.937335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.937335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.332929 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -139.956 Base-Backbone interact. energy: 4.602 local terms energy: -140.901303 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -479.740285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.740285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.486187 (E_RNA) where: Base-Base interactions energy: -357.308 where: short stacking energy: -128.234 Base-Backbone interact. energy: 0.736 local terms energy: -125.915011 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -378.894745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.894745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.357846 (E_RNA) where: Base-Base interactions energy: -281.937 where: short stacking energy: -108.904 Base-Backbone interact. energy: -2.446 local terms energy: -106.975134 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -10.019 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 12.463 (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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -414.514462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.514462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.831452 (E_RNA) where: Base-Base interactions energy: -299.636 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.757 local terms energy: -122.718904 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -597.578929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668567 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.000 local terms energy: -166.984666 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.494 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -584.579053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.579053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.815564 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.122 local terms energy: -163.939244 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -558.733878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877210 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.153 local terms energy: -145.853247 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -46.289 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -563.225510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.225510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.530649 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.007 local terms energy: -150.834572 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -510.986481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.986481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249632 (E_RNA) where: Base-Base interactions energy: -381.728 where: short stacking energy: -139.205 Base-Backbone interact. energy: 3.268 local terms energy: -132.789454 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -517.965871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.965871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.616926 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -139.780 Base-Backbone interact. energy: 2.873 local terms energy: -141.896256 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -491.689408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.689408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.229169 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -134.207 Base-Backbone interact. energy: 2.234 local terms energy: -128.208642 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -479.672705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.672705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.330001 (E_RNA) where: Base-Base interactions energy: -347.656 where: short stacking energy: -130.860 Base-Backbone interact. energy: 3.958 local terms energy: -136.631934 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -38.382 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -356.717205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.584154 (E_RNA) where: Base-Base interactions energy: -258.690 where: short stacking energy: -90.092 Base-Backbone interact. energy: -1.169 local terms energy: -107.724860 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 10.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -404.667412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.667412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.903413 (E_RNA) where: Base-Base interactions energy: -306.612 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.647 local terms energy: -103.396505 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -597.188479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.188479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264406 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.454 local terms energy: -163.933152 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -51.988 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -585.256744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.256744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.352929 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.001 local terms energy: -156.410011 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.533 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -579.588404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981044 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.002 local terms energy: -162.024729 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -550.550774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579410 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.198 local terms energy: -150.804672 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -44.231 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -517.920258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.920258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.820169 (E_RNA) where: Base-Base interactions energy: -380.556 where: short stacking energy: -133.129 Base-Backbone interact. energy: 0.418 local terms energy: -138.682070 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -41.191 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -528.744158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.744158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141232 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -143.924 Base-Backbone interact. energy: 1.304 local terms energy: -143.099440 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -485.240266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.240266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.785492 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -131.402 Base-Backbone interact. energy: 5.113 local terms energy: -130.765523 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -38.341 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -482.819424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.819424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.010832 (E_RNA) where: Base-Base interactions energy: -351.189 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.124 local terms energy: -133.698316 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -412.869916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.869916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.999778 (E_RNA) where: Base-Base interactions energy: -320.454 where: short stacking energy: -109.315 Base-Backbone interact. energy: 2.449 local terms energy: -97.994675 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -334.538520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.538520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.648097 (E_RNA) where: Base-Base interactions energy: -237.039 where: short stacking energy: -88.568 Base-Backbone interact. energy: -1.185 local terms energy: -115.423879 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 19.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -597.315757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637060 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -170.988218 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -51.434 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -582.241295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566473 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.045 local terms energy: -160.257489 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.730 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -575.948683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433604 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.003 local terms energy: -157.145298 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -540.194811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.194811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.659237 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.746 local terms energy: -139.339006 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -508.938123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.938123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.834092 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.031 local terms energy: -132.450534 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.576 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -497.974118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.974118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038927 (E_RNA) where: Base-Base interactions energy: -361.369 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.397 local terms energy: -137.272554 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -476.990308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.990308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.715588 (E_RNA) where: Base-Base interactions energy: -346.990 where: short stacking energy: -126.455 Base-Backbone interact. energy: -0.944 local terms energy: -130.781729 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -491.544731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.544731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.576257 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.961 local terms energy: -130.049311 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -397.154240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.154240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.839712 (E_RNA) where: Base-Base interactions energy: -281.688 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.230 local terms energy: -122.921790 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 7.685 (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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -348.568704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.568704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.909015 (E_RNA) where: Base-Base interactions energy: -256.690 where: short stacking energy: -85.387 Base-Backbone interact. energy: 1.068 local terms energy: -103.286584 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -587.248468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435340 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.002 local terms energy: -162.045302 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -50.745 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -580.281927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389263 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.002 local terms energy: -159.547802 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -576.380552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628831 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.454 local terms energy: -156.991326 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.716 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: 60 Temperature: 1.050000 Total energy: -542.820709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.372971 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.169 local terms energy: -135.980938 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -44.818 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -514.367755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.367755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.795066 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -138.982 Base-Backbone interact. energy: -2.100 local terms energy: -129.985512 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -511.962280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.962280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176409 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -130.115 Base-Backbone interact. energy: 1.277 local terms energy: -138.921938 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -39.336 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -478.179565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.179565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.929695 (E_RNA) where: Base-Base interactions energy: -344.877 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.039 local terms energy: -135.012987 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -474.398904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.398904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.191383 (E_RNA) where: Base-Base interactions energy: -353.374 where: short stacking energy: -130.108 Base-Backbone interact. energy: 0.111 local terms energy: -122.928599 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -408.357360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.357360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.215823 (E_RNA) where: Base-Base interactions energy: -286.229 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.007 local terms energy: -128.980090 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 6.858 (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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -325.181882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.181882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260485 (E_RNA) where: Base-Base interactions energy: -248.912 where: short stacking energy: -96.510 Base-Backbone interact. energy: -1.825 local terms energy: -95.522608 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 21.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -589.285198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.285198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.737162 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.001 local terms energy: -153.704661 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.481 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: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -591.173470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.173470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313412 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.004 local terms energy: -168.239328 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.985 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -574.697975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.697975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825693 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.003 local terms energy: -155.980708 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -541.387801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.387801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.730040 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.083 local terms energy: -139.995798 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -513.659821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.659821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.159339 (E_RNA) where: Base-Base interactions energy: -368.913 where: short stacking energy: -136.394 Base-Backbone interact. energy: -1.156 local terms energy: -144.090935 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -512.497507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.497507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.787257 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.127 local terms energy: -129.693651 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -489.582240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.582240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.330073 (E_RNA) where: Base-Base interactions energy: -371.917 where: short stacking energy: -141.996 Base-Backbone interact. energy: -0.028 local terms energy: -120.385099 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 2.748 (S_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: 61 Temperature: 1.250000 Total energy: -465.200624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.200624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.555555 (E_RNA) where: Base-Base interactions energy: -335.323 where: short stacking energy: -124.555 Base-Backbone interact. energy: -0.145 local terms energy: -137.789570 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -402.860490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.860490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.822938 (E_RNA) where: Base-Base interactions energy: -284.657 where: short stacking energy: -106.185 Base-Backbone interact. energy: 1.198 local terms energy: -126.363790 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -314.051932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.051932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.049483 (E_RNA) where: Base-Base interactions energy: -220.133 where: short stacking energy: -73.768 Base-Backbone interact. energy: 0.217 local terms energy: -112.133546 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 17.998 (S_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: 62 Temperature: 0.900000 Total energy: -590.229248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.229248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262305 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.000 local terms energy: -162.730573 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -50.551 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: 62 Temperature: 0.950000 Total energy: -590.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116859 (E_RNA) where: Base-Base interactions energy: -434.742 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.001 local terms energy: -155.374119 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -556.047887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509759 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.372 local terms energy: -156.226453 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -567.368573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.368573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495372 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.007 local terms energy: -156.611183 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -520.883972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.883972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113321 (E_RNA) where: Base-Base interactions energy: -394.936 where: short stacking energy: -139.730 Base-Backbone interact. energy: 0.954 local terms energy: -130.131507 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 3.229 (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: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -510.220381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.220381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.288239 (E_RNA) where: Base-Base interactions energy: -370.200 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.129 local terms energy: -140.959609 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -41.318 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -479.353776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.353776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.492999 (E_RNA) where: Base-Base interactions energy: -343.789 where: short stacking energy: -123.580 Base-Backbone interact. energy: 1.961 local terms energy: -139.536946 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -478.842430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.842430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.343225 (E_RNA) where: Base-Base interactions energy: -359.014 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.105 local terms energy: -120.224071 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -34.973 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -350.485660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.485660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.709777 (E_RNA) where: Base-Base interactions energy: -264.087 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.037 local terms energy: -104.586075 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 18.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -393.180887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.180887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.692173 (E_RNA) where: Base-Base interactions energy: -294.397 where: short stacking energy: -109.615 Base-Backbone interact. energy: 1.891 local terms energy: -114.319024 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 13.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -590.231565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332244 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.004 local terms energy: -158.642919 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -556.332313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.332313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.200731 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.307 local terms energy: -153.065245 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -581.464137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.464137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851141 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.001 local terms energy: -162.956710 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -576.428395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794015 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.030 local terms energy: -154.360556 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.046 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -513.124351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.124351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.892865 (E_RNA) where: Base-Base interactions energy: -375.652 where: short stacking energy: -141.270 Base-Backbone interact. energy: 0.067 local terms energy: -138.307925 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -41.440 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -512.726087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.726087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.440514 (E_RNA) where: Base-Base interactions energy: -369.328 where: short stacking energy: -132.331 Base-Backbone interact. energy: -1.632 local terms energy: -142.481124 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -504.379369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.379369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.799851 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.382 local terms energy: -137.983218 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 2.420 (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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -463.615650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.615650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.276669 (E_RNA) where: Base-Base interactions energy: -338.971 where: short stacking energy: -123.492 Base-Backbone interact. energy: -0.666 local terms energy: -124.639188 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -36.554 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -338.410819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.410819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.069809 (E_RNA) where: Base-Base interactions energy: -243.794 where: short stacking energy: -85.806 Base-Backbone interact. energy: -0.447 local terms energy: -103.829080 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -396.364940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.364940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.848245 (E_RNA) where: Base-Base interactions energy: -280.486 where: short stacking energy: -92.876 Base-Backbone interact. energy: 2.932 local terms energy: -122.294171 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -31.206 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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -588.927497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.927497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153225 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.013 local terms energy: -167.853241 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -554.044138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.044138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268077 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.264 local terms energy: -154.586177 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -580.547298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748468 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -163.814 Base-Backbone interact. energy: 0.435 local terms energy: -164.056105 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -575.131045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356410 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.575 local terms energy: -155.881854 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -51.982 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -516.724778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.724778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.245187 (E_RNA) where: Base-Base interactions energy: -386.942 where: short stacking energy: -142.821 Base-Backbone interact. energy: -0.939 local terms energy: -129.364421 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -503.131627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.131627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.924270 (E_RNA) where: Base-Base interactions energy: -373.894 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.978 local terms energy: -131.052452 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -512.361947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.361947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.893739 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.135 local terms energy: -131.297699 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.857 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -477.981345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.981345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.579920 (E_RNA) where: Base-Base interactions energy: -347.754 where: short stacking energy: -132.952 Base-Backbone interact. energy: 1.234 local terms energy: -135.060116 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 3.599 (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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -430.914764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.914764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.728878 (E_RNA) where: Base-Base interactions energy: -314.716 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.339 local terms energy: -119.674042 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -349.534868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.534868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.539068 (E_RNA) where: Base-Base interactions energy: -253.538 where: short stacking energy: -84.040 Base-Backbone interact. energy: -0.173 local terms energy: -101.828141 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -23.219 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: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -595.405494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491973 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.519 local terms energy: -168.790837 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -583.397729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093237 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.006 local terms energy: -167.272433 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -546.497563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.355564 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.082 local terms energy: -143.798345 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -580.255922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.255922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333666 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.004 local terms energy: -157.725246 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -51.270 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -532.148470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.970604 (E_RNA) where: Base-Base interactions energy: -383.858 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.370 local terms energy: -148.742777 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -35.071 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -512.905711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.905711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.530894 (E_RNA) where: Base-Base interactions energy: -378.585 where: short stacking energy: -141.402 Base-Backbone interact. energy: 0.060 local terms energy: -136.005443 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 1.625 (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: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -488.969043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.969043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.531422 (E_RNA) where: Base-Base interactions energy: -353.586 where: short stacking energy: -133.121 Base-Backbone interact. energy: 0.077 local terms energy: -139.646759 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -483.424562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.959030 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.770 local terms energy: -127.696447 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -416.830313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.830313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.982539 (E_RNA) where: Base-Base interactions energy: -299.674 where: short stacking energy: -111.155 Base-Backbone interact. energy: 0.236 local terms energy: -124.545096 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -339.469735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.469735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.264962 (E_RNA) where: Base-Base interactions energy: -266.816 where: short stacking energy: -93.266 Base-Backbone interact. energy: 0.889 local terms energy: -92.337813 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 18.795 (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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -591.840159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.036072 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.005 local terms energy: -165.166304 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.716 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -587.773122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.773122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128961 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.001 local terms energy: -167.723169 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -50.450 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -589.120537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.120537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466479 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.579 local terms energy: -163.535217 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.086 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -539.510764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.510764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132352 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.647 local terms energy: -141.327293 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -43.030 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -512.390403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.390403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.390288 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -139.646 Base-Backbone interact. energy: 0.869 local terms energy: -134.159237 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.042 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -523.054756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.054756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.699284 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.883 local terms energy: -134.503180 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -37.938 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -490.358027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.135493 (E_RNA) where: Base-Base interactions energy: -354.881 where: short stacking energy: -130.056 Base-Backbone interact. energy: -0.149 local terms energy: -139.105481 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -38.948 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: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -473.767739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.767739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.740641 (E_RNA) where: Base-Base interactions energy: -354.954 where: short stacking energy: -125.325 Base-Backbone interact. energy: 0.826 local terms energy: -123.252263 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -419.840630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.840630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.087760 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -107.232 Base-Backbone interact. energy: 2.618 local terms energy: -123.663979 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -374.352425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.352425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.479479 (E_RNA) where: Base-Base interactions energy: -286.532 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.940 local terms energy: -94.007586 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 7.127 (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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -588.641414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869234 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.005 local terms energy: -165.094795 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -586.695358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145860 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.211 local terms energy: -161.011048 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.401 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -577.114249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.357114 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.003 local terms energy: -152.570862 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -530.511447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.511447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.287948 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.137 local terms energy: -147.252761 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -516.573406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.573406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.094018 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.320 local terms energy: -135.578855 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -516.501956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.501956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.606250 (E_RNA) where: Base-Base interactions energy: -380.491 where: short stacking energy: -132.533 Base-Backbone interact. energy: 1.686 local terms energy: -140.800957 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -479.801853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.801853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.342463 (E_RNA) where: Base-Base interactions energy: -352.438 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.163 local terms energy: -130.741678 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -39.208 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: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -470.418942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.418942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.775431 (E_RNA) where: Base-Base interactions energy: -349.888 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.560 local terms energy: -122.569824 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -419.709456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.709456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.051304 (E_RNA) where: Base-Base interactions energy: -300.635 where: short stacking energy: -106.592 Base-Backbone interact. energy: 0.621 local terms energy: -123.287803 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -390.442967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.442967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.396248 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -111.615 Base-Backbone interact. energy: 4.676 local terms energy: -106.850792 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 6.953 (S_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: 68 Temperature: 0.900000 Total energy: -587.852338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.852338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269917 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.027 local terms energy: -167.327279 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -600.360930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547740 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.001 local terms energy: -176.261764 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -51.220 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -553.040455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.040455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.702243 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.003 local terms energy: -147.398976 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 2.662 (S_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: 68 Temperature: 1.050000 Total energy: -583.530357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.530357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.568583 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.000 local terms energy: -168.196299 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -520.600200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.600200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214800 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -139.639 Base-Backbone interact. energy: 0.017 local terms energy: -149.874616 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -510.960943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.960943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.536703 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.391 local terms energy: -134.404814 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -485.450275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.450275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.078283 (E_RNA) where: Base-Base interactions energy: -356.218 where: short stacking energy: -129.395 Base-Backbone interact. energy: 2.210 local terms energy: -136.320088 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -476.866904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.866904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.346752 (E_RNA) where: Base-Base interactions energy: -352.650 where: short stacking energy: -128.897 Base-Backbone interact. energy: -0.443 local terms energy: -127.253952 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -380.429712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.429712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.168497 (E_RNA) where: Base-Base interactions energy: -282.179 where: short stacking energy: -92.139 Base-Backbone interact. energy: 0.987 local terms energy: -109.434573 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -411.922339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.922339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.245479 (E_RNA) where: Base-Base interactions energy: -316.760 where: short stacking energy: -115.386 Base-Backbone interact. energy: 4.682 local terms energy: -107.167997 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -590.599412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.647697 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.000 local terms energy: -167.702966 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -592.506712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645322 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -151.803298 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -550.817708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.694219 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.157 local terms energy: -149.817767 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 1.877 (S_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: 69 Temperature: 1.050000 Total energy: -573.924452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369915 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -165.324 Base-Backbone interact. energy: 0.284 local terms energy: -147.849856 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.189 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -510.534451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.860577 (E_RNA) where: Base-Base interactions energy: -373.459 where: short stacking energy: -143.134 Base-Backbone interact. energy: -0.175 local terms energy: -139.226366 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -40.276 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -518.234136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.546152 (E_RNA) where: Base-Base interactions energy: -378.511 where: short stacking energy: -138.267 Base-Backbone interact. energy: 0.723 local terms energy: -141.758324 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -38.076 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -496.497853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.497853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.142807 (E_RNA) where: Base-Base interactions energy: -358.416 where: short stacking energy: -129.160 Base-Backbone interact. energy: -0.222 local terms energy: -141.576119 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -477.545264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.545264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.026994 (E_RNA) where: Base-Base interactions energy: -342.957 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.042 local terms energy: -138.027448 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 3.482 (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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -397.993291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.993291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.716797 (E_RNA) where: Base-Base interactions energy: -291.865 where: short stacking energy: -105.683 Base-Backbone interact. energy: -1.072 local terms energy: -114.485570 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -405.228593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.228593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.982098 (E_RNA) where: Base-Base interactions energy: -303.184 where: short stacking energy: -110.212 Base-Backbone interact. energy: 1.858 local terms energy: -108.656874 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -587.375252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538722 (E_RNA) where: Base-Base interactions energy: -429.262 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.126 local terms energy: -158.150022 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.820 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -590.230083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.230083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364061 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.002 local terms energy: -166.389376 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -51.252 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: 70 Temperature: 1.000000 Total energy: -581.467597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.900824 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.447 local terms energy: -157.238881 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.362 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -548.995859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417922 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.701 local terms energy: -149.503389 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -43.657 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -526.492319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.492319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.362954 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -150.418 Base-Backbone interact. energy: 4.792 local terms energy: -147.061806 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -510.283143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.283143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.868154 (E_RNA) where: Base-Base interactions energy: -369.750 where: short stacking energy: -142.504 Base-Backbone interact. energy: 0.535 local terms energy: -142.653761 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -503.672684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.672684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.441998 (E_RNA) where: Base-Base interactions energy: -373.967 where: short stacking energy: -127.389 Base-Backbone interact. energy: 3.045 local terms energy: -133.520306 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -490.765487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.765487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.574304 (E_RNA) where: Base-Base interactions energy: -359.538 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.727 local terms energy: -134.308694 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -406.034052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.034052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.471563 (E_RNA) where: Base-Base interactions energy: -294.547 where: short stacking energy: -107.110 Base-Backbone interact. energy: -0.186 local terms energy: -116.328456 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -392.208610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.208610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.000767 (E_RNA) where: Base-Base interactions energy: -284.801 where: short stacking energy: -93.455 Base-Backbone interact. energy: 0.557 local terms energy: -114.757586 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -589.686581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.686581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137073 (E_RNA) where: Base-Base interactions energy: -423.520 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.001 local terms energy: -166.616678 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -606.574884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.574884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.729699 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.042 local terms energy: -171.579739 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.565 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -575.192119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474927 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.001 local terms energy: -156.830631 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -52.255 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -532.746019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.746019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.205174 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -146.099 Base-Backbone interact. energy: 3.293 local terms energy: -132.993642 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -37.814 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -556.959402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.959402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.190997 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.000 local terms energy: -152.123362 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -518.224255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.224255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.788873 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -151.049 Base-Backbone interact. energy: 0.880 local terms energy: -136.980705 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -41.816 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -502.873550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.873550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.473542 (E_RNA) where: Base-Base interactions energy: -369.932 where: short stacking energy: -136.850 Base-Backbone interact. energy: 0.546 local terms energy: -138.087762 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 4.600 (S_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: 71 Temperature: 1.250000 Total energy: -479.482811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.482811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.439384 (E_RNA) where: Base-Base interactions energy: -353.777 where: short stacking energy: -121.401 Base-Backbone interact. energy: 0.381 local terms energy: -127.043417 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -34.703 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -421.504204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.504204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.475840 (E_RNA) where: Base-Base interactions energy: -316.354 where: short stacking energy: -118.941 Base-Backbone interact. energy: 0.147 local terms energy: -116.521107 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -390.606357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.606357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.347930 (E_RNA) where: Base-Base interactions energy: -287.104 where: short stacking energy: -96.810 Base-Backbone interact. energy: 2.226 local terms energy: -110.470171 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 4.742 (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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -586.160160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270457 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.012 local terms energy: -160.109894 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -590.240093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347559 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.002 local terms energy: -162.045196 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -577.877478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.957492 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.006 local terms energy: -168.276384 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -525.551890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108543 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.968 local terms energy: -148.129521 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -36.210 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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -568.804473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933050 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.000 local terms energy: -149.723137 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -508.800696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.800696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.874431 (E_RNA) where: Base-Base interactions energy: -381.446 where: short stacking energy: -129.598 Base-Backbone interact. energy: -0.314 local terms energy: -128.113887 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -481.288300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.288300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.009040 (E_RNA) where: Base-Base interactions energy: -363.842 where: short stacking energy: -135.750 Base-Backbone interact. energy: 0.420 local terms energy: -121.586912 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -502.282451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.282451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.377347 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -135.017 Base-Backbone interact. energy: -1.061 local terms energy: -136.888518 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -395.215652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.215652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.425070 (E_RNA) where: Base-Base interactions energy: -284.258 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.550 local terms energy: -116.616703 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -376.991858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.991858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.038282 (E_RNA) where: Base-Base interactions energy: -294.904 where: short stacking energy: -117.649 Base-Backbone interact. energy: 5.440 local terms energy: -100.573611 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -6.276 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 13.046 (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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -583.186794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.020892 (E_RNA) where: Base-Base interactions energy: -426.147 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.055 local terms energy: -157.819194 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.534 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -587.622098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.687000 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.001 local terms energy: -167.913436 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -53.060 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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -585.750288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187135 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.001 local terms energy: -155.765104 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.875 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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -561.443954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.443954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973468 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.003 local terms energy: -150.076489 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -529.693739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.693739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.963911 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.008 local terms energy: -138.860761 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -36.626 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -515.491811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.491811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.472681 (E_RNA) where: Base-Base interactions energy: -382.321 where: short stacking energy: -136.475 Base-Backbone interact. energy: 1.182 local terms energy: -135.334346 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -41.084 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -500.456105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.456105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.659302 (E_RNA) where: Base-Base interactions energy: -367.288 where: short stacking energy: -130.725 Base-Backbone interact. energy: 0.532 local terms energy: -134.902951 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 1.203 (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: 73 Temperature: 1.250000 Total energy: -506.720912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.720912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.047350 (E_RNA) where: Base-Base interactions energy: -379.665 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.137 local terms energy: -127.245471 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -458.773976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.773976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.653795 (E_RNA) where: Base-Base interactions energy: -336.201 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.200 local terms energy: -126.253463 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -404.614954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.614954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.128192 (E_RNA) where: Base-Base interactions energy: -287.848 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.153 local terms energy: -121.970322 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -593.964633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.964633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184102 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.002 local terms energy: -172.864477 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -582.159487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423143 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.013 local terms energy: -159.142394 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -48.928 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -580.112371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332208 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.002 local terms energy: -157.195387 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.364 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: 74 Temperature: 1.050000 Total energy: -566.864322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138902 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.167 local terms energy: -159.891393 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -538.569494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.569494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.002599 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -145.189 Base-Backbone interact. energy: 2.250 local terms energy: -148.863874 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -516.468271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.468271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888677 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -143.127 Base-Backbone interact. energy: 0.228 local terms energy: -130.457932 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -489.510437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.510437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.379167 (E_RNA) where: Base-Base interactions energy: -347.945 where: short stacking energy: -129.302 Base-Backbone interact. energy: -1.559 local terms energy: -142.919363 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 2.869 (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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -492.261101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.261101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.591302 (E_RNA) where: Base-Base interactions energy: -359.064 where: short stacking energy: -131.633 Base-Backbone interact. energy: 0.399 local terms energy: -135.926061 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -449.272486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.272486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.047179 (E_RNA) where: Base-Base interactions energy: -334.494 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.081 local terms energy: -118.472576 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -370.272267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.391008 (E_RNA) where: Base-Base interactions energy: -270.121 where: short stacking energy: -98.888 Base-Backbone interact. energy: -0.854 local terms energy: -113.416301 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 14.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -595.895952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227471 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.001 local terms energy: -162.948878 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.952 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: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -579.007330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.133901 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.002 local terms energy: -152.505874 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -48.338 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -583.610889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227825 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.122 local terms energy: -158.232896 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.982 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -527.538000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.538000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.539392 (E_RNA) where: Base-Base interactions energy: -393.593 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.475 local terms energy: -134.470986 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -40.827 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -569.980200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.980200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632691 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.001 local terms energy: -158.581366 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.369 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -514.304927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.755068 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -138.020 Base-Backbone interact. energy: 2.103 local terms energy: -143.951849 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -37.476 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: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -496.699737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.759236 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -140.698 Base-Backbone interact. energy: -1.409 local terms energy: -127.842282 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -463.857664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.857664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.034056 (E_RNA) where: Base-Base interactions energy: -334.092 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.917 local terms energy: -137.025482 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 8.176 (S_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: 75 Temperature: 1.300000 Total energy: -438.634341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.634341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.646294 (E_RNA) where: Base-Base interactions energy: -321.857 where: short stacking energy: -111.061 Base-Backbone interact. energy: -0.464 local terms energy: -120.325332 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -399.134268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.134268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.795606 (E_RNA) where: Base-Base interactions energy: -287.715 where: short stacking energy: -111.329 Base-Backbone interact. energy: 0.624 local terms energy: -121.704965 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 9.661 (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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -596.914916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.914916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085038 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.002 local terms energy: -170.701793 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -588.400481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844609 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.003 local terms energy: -163.079491 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.253 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -586.444379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.444379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693544 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.002 local terms energy: -165.958775 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -531.785958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.785958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.592009 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -141.164 Base-Backbone interact. energy: 0.625 local terms energy: -144.788611 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -39.541 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -560.943971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.943971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567407 (E_RNA) where: Base-Base interactions energy: -417.106 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.002 local terms energy: -144.459775 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.951 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -510.571866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.985637 (E_RNA) where: Base-Base interactions energy: -361.599 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.037 local terms energy: -152.349456 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -484.110834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.110834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.447752 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -137.141 Base-Backbone interact. energy: -0.804 local terms energy: -124.444393 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -470.369539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.369539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.269130 (E_RNA) where: Base-Base interactions energy: -349.034 where: short stacking energy: -129.434 Base-Backbone interact. energy: -1.048 local terms energy: -122.429001 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -432.944971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.944971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.732454 (E_RNA) where: Base-Base interactions energy: -329.370 where: short stacking energy: -119.327 Base-Backbone interact. energy: -0.050 local terms energy: -110.312472 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -377.813007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.813007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.479485 (E_RNA) where: Base-Base interactions energy: -279.813 where: short stacking energy: -96.868 Base-Backbone interact. energy: 0.450 local terms energy: -103.116668 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -598.111626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.462996 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.001 local terms energy: -171.241148 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -598.170967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.445845 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.001 local terms energy: -170.153754 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -52.012 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -572.520020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.836431 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.001 local terms energy: -158.239654 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -569.026944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.026944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401160 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -159.519 Base-Backbone interact. energy: 0.620 local terms energy: -160.239487 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.783 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -522.435418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.435418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.773464 (E_RNA) where: Base-Base interactions energy: -383.089 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.404 local terms energy: -140.280409 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -515.651482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.598299 (E_RNA) where: Base-Base interactions energy: -388.469 where: short stacking energy: -146.045 Base-Backbone interact. energy: 1.119 local terms energy: -132.248196 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 3.947 (S_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: -514.619475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.619475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.558324 (E_RNA) where: Base-Base interactions energy: -376.408 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.029 local terms energy: -141.120977 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -480.616989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.511134 (E_RNA) where: Base-Base interactions energy: -360.986 where: short stacking energy: -130.635 Base-Backbone interact. energy: -0.182 local terms energy: -123.343623 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -32.663 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -459.844468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.844468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.633729 (E_RNA) where: Base-Base interactions energy: -343.694 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.273 local terms energy: -117.666755 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -366.202691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.202691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.848188 (E_RNA) where: Base-Base interactions energy: -286.730 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.091 local terms energy: -93.028341 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 13.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -600.788850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.788850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979146 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.239 local terms energy: -168.210717 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -591.632699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713860 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -169.705140 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -574.889498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.147876 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.009 local terms energy: -159.737980 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -572.537718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.001763 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.018 local terms energy: -160.304464 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -514.784085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.784085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990463 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.021 local terms energy: -132.192643 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -508.874842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.874842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.637547 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -140.162 Base-Backbone interact. energy: 1.104 local terms energy: -131.910404 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 4.763 (S_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: -479.472631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.472631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.420526 (E_RNA) where: Base-Base interactions energy: -360.086 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.158 local terms energy: -122.177177 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -487.712438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.712438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.005287 (E_RNA) where: Base-Base interactions energy: -358.720 where: short stacking energy: -127.723 Base-Backbone interact. energy: -0.444 local terms energy: -130.410808 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -473.869045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.869045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.803275 (E_RNA) where: Base-Base interactions energy: -360.146 where: short stacking energy: -130.954 Base-Backbone interact. energy: 0.616 local terms energy: -115.272509 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -36.592 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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -383.038732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.038732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.778188 (E_RNA) where: Base-Base interactions energy: -281.170 where: short stacking energy: -102.350 Base-Backbone interact. energy: 1.490 local terms energy: -114.097852 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 10.739 (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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -586.297522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.297522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.399334 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.001 local terms energy: -160.577668 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.657 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: 79 Temperature: 0.950000 Total energy: -580.674100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054324 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.289 local terms energy: -166.645156 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -580.728826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.728826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.145195 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.042 local terms energy: -166.525351 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -571.094513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366019 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.168 local terms energy: -151.836354 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -517.552613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.417319 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.020 local terms energy: -135.599219 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -37.811 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -496.806236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.806236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.642531 (E_RNA) where: Base-Base interactions energy: -359.940 where: short stacking energy: -133.273 Base-Backbone interact. energy: 0.958 local terms energy: -139.660619 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -499.631801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.631801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.069093 (E_RNA) where: Base-Base interactions energy: -372.915 where: short stacking energy: -136.411 Base-Backbone interact. energy: 1.529 local terms energy: -129.682550 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -37.318 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -487.205480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.205480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.825051 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -137.999 Base-Backbone interact. energy: -0.003 local terms energy: -103.904950 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -485.251275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.251275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039011 (E_RNA) where: Base-Base interactions energy: -354.270 where: short stacking energy: -134.925 Base-Backbone interact. energy: 1.913 local terms energy: -136.090361 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -377.072537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.072537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.164559 (E_RNA) where: Base-Base interactions energy: -284.852 where: short stacking energy: -108.521 Base-Backbone interact. energy: 2.103 local terms energy: -99.415235 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -591.341233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.341233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.586141 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.000 local terms energy: -164.937672 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -574.666933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.666933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040565 (E_RNA) where: Base-Base interactions energy: -405.682 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.002 local terms energy: -169.356623 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -586.954111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036022 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.195 local terms energy: -169.378352 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.704 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -572.847930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.107570 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.001 local terms energy: -151.739943 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -520.715831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.715831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.546020 (E_RNA) where: Base-Base interactions energy: -390.752 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.192 local terms energy: -131.602059 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 1.830 (S_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: 80 Temperature: 1.150000 Total energy: -494.315987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.315987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311324 (E_RNA) where: Base-Base interactions energy: -347.834 where: short stacking energy: -124.334 Base-Backbone interact. energy: -0.948 local terms energy: -147.529952 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -504.878176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.878176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.860541 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.080 local terms energy: -139.285459 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -510.583773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.583773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954891 (E_RNA) where: Base-Base interactions energy: -380.980 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.411 local terms energy: -133.563809 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 4.371 (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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -487.419143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.419143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435364 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -131.051 Base-Backbone interact. energy: -0.634 local terms energy: -126.486102 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -395.984422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.984422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.756920 (E_RNA) where: Base-Base interactions energy: -282.650 where: short stacking energy: -92.407 Base-Backbone interact. energy: -1.699 local terms energy: -116.408608 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -596.047819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.267698 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.002 local terms energy: -165.459989 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -580.723188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242529 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.003 local terms energy: -158.750695 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -580.186971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.518704 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.016 local terms energy: -155.872371 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -571.226500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603172 (E_RNA) where: Base-Base interactions energy: -413.066 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.001 local terms energy: -158.712912 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -525.145389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.145389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.808374 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.302 local terms energy: -138.108261 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -522.027466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.027466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.713083 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.007 local terms energy: -143.284293 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -499.998598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.998598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.846199 (E_RNA) where: Base-Base interactions energy: -380.336 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.618 local terms energy: -119.892950 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -495.692157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.692157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.922125 (E_RNA) where: Base-Base interactions energy: -362.817 where: short stacking energy: -129.126 Base-Backbone interact. energy: 2.082 local terms energy: -138.186343 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -523.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.863522 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.008 local terms energy: -142.486302 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -356.938706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.938706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.237552 (E_RNA) where: Base-Base interactions energy: -267.451 where: short stacking energy: -88.875 Base-Backbone interact. energy: 2.108 local terms energy: -101.894568 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 10.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -597.276928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.276928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516564 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.001 local terms energy: -163.727876 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -580.762917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.762917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917867 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.008 local terms energy: -156.371798 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -51.389 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -580.957208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318070 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -164.460 Base-Backbone interact. energy: 0.744 local terms energy: -159.724170 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -578.825994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.825994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.271959 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.001 local terms energy: -166.496868 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -513.781640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.781640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.431784 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -141.310 Base-Backbone interact. energy: 0.134 local terms energy: -134.871037 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 1.650 (S_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: 82 Temperature: 1.150000 Total energy: -502.146998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.146998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.988300 (E_RNA) where: Base-Base interactions energy: -383.478 where: short stacking energy: -139.334 Base-Backbone interact. energy: -0.077 local terms energy: -119.433505 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -488.490619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.490619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.500006 (E_RNA) where: Base-Base interactions energy: -353.333 where: short stacking energy: -119.564 Base-Backbone interact. energy: -0.404 local terms energy: -137.763196 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 3.009 (S_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: 82 Temperature: 1.250000 Total energy: -488.356161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.356161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.401490 (E_RNA) where: Base-Base interactions energy: -356.633 where: short stacking energy: -128.991 Base-Backbone interact. energy: 5.662 local terms energy: -140.430934 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -542.168880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.357115 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.125 local terms energy: -145.570807 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.257 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -390.913850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.913850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.202584 (E_RNA) where: Base-Base interactions energy: -288.457 where: short stacking energy: -93.716 Base-Backbone interact. energy: 1.861 local terms energy: -109.315331 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -604.390805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.392825 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.001 local terms energy: -170.353377 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -581.463467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507862 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.001 local terms energy: -150.679317 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -567.365653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.365653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.076946 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.165 local terms energy: -153.680330 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -573.936876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083341 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.002 local terms energy: -157.236225 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.714 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -521.200908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.200908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.333850 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -142.963 Base-Backbone interact. energy: 0.238 local terms energy: -132.918305 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -40.571 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -519.680194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.680194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499635 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.050 local terms energy: -132.156431 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -500.902279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.902279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.093594 (E_RNA) where: Base-Base interactions energy: -371.642 where: short stacking energy: -135.757 Base-Backbone interact. energy: 3.481 local terms energy: -133.932030 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -546.680319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975952 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.755 local terms energy: -141.420083 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -483.331617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.331617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.676424 (E_RNA) where: Base-Base interactions energy: -360.452 where: short stacking energy: -141.421 Base-Backbone interact. energy: 4.657 local terms energy: -130.881427 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -365.544850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.544850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.414426 (E_RNA) where: Base-Base interactions energy: -272.407 where: short stacking energy: -93.362 Base-Backbone interact. energy: 1.131 local terms energy: -100.137850 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -595.517780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.517780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.813349 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.000 local terms energy: -165.904408 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.096 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -585.393350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806468 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.197 local terms energy: -156.601728 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.243 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -575.826658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132922 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.293 local terms energy: -149.774061 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -50.345 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -565.530265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026838 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.052 local terms energy: -147.286669 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -511.398734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.398734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.252644 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.447 local terms energy: -136.089478 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -517.681188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.681188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.722542 (E_RNA) where: Base-Base interactions energy: -384.027 where: short stacking energy: -146.320 Base-Backbone interact. energy: 2.657 local terms energy: -137.352973 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -543.349938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.349938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955295 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.078 local terms energy: -133.409498 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -47.548 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -495.453548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.453548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.365699 (E_RNA) where: Base-Base interactions energy: -358.695 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.589 local terms energy: -141.197833 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -491.139896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.139896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.691036 (E_RNA) where: Base-Base interactions energy: -364.630 where: short stacking energy: -135.495 Base-Backbone interact. energy: 0.806 local terms energy: -127.867465 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -38.070 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -392.887107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.887107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.671904 (E_RNA) where: Base-Base interactions energy: -279.729 where: short stacking energy: -98.810 Base-Backbone interact. energy: -0.997 local terms energy: -116.945311 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -598.251708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561794 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.044 local terms energy: -168.194653 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -582.788162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943915 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.041 local terms energy: -156.702777 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -579.121601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.513514 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.002 local terms energy: -158.880486 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.087 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: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -567.173044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468813 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.001 local terms energy: -154.312305 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -523.880507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.880507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.203420 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -136.544 Base-Backbone interact. energy: -0.168 local terms energy: -141.803634 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -564.918019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.478877 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.000 local terms energy: -153.476317 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -486.983930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.983930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.327617 (E_RNA) where: Base-Base interactions energy: -354.540 where: short stacking energy: -137.473 Base-Backbone interact. energy: -0.004 local terms energy: -135.782853 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -485.365935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.365935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.923528 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -136.710 Base-Backbone interact. energy: 5.947 local terms energy: -134.411047 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -486.477707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.477707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.023888 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -132.251 Base-Backbone interact. energy: 0.360 local terms energy: -123.342313 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -409.603398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.603398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.969184 (E_RNA) where: Base-Base interactions energy: -301.404 where: short stacking energy: -108.500 Base-Backbone interact. energy: 4.587 local terms energy: -121.151619 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -592.375996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.375996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.832399 (E_RNA) where: Base-Base interactions energy: -429.907 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.123 local terms energy: -162.802224 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -591.506782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792751 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.000 local terms energy: -168.398583 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -590.492349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185483 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -160.215 Base-Backbone interact. energy: 0.006 local terms energy: -170.906976 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.891 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -579.060344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238996 (E_RNA) where: Base-Base interactions energy: -424.785 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.100 local terms energy: -155.098925 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -561.927062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545248 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.000 local terms energy: -154.763300 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -511.486102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.486102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.074017 (E_RNA) where: Base-Base interactions energy: -365.140 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.604 local terms energy: -147.330466 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -489.485976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.485976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.363502 (E_RNA) where: Base-Base interactions energy: -363.073 where: short stacking energy: -133.872 Base-Backbone interact. energy: -0.712 local terms energy: -134.578541 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -482.516199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.516199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.395979 (E_RNA) where: Base-Base interactions energy: -348.653 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.104 local terms energy: -135.639217 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -494.357225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.357225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.915102 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -140.853 Base-Backbone interact. energy: 2.462 local terms energy: -122.538216 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -372.854531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.854531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.831801 (E_RNA) where: Base-Base interactions energy: -273.354 where: short stacking energy: -99.924 Base-Backbone interact. energy: -2.229 local terms energy: -103.263369 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -585.478657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.478657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.706390 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.042 local terms energy: -163.267880 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -53.389 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: 87 Temperature: 0.950000 Total energy: -585.882656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.048546 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.002 local terms energy: -157.166976 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -576.968016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.968016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.223395 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.001 local terms energy: -165.730518 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.273 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -572.964942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337585 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.047 local terms energy: -153.446814 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -561.989926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298404 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.218 local terms energy: -156.402751 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -512.524683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.443251 (E_RNA) where: Base-Base interactions energy: -376.647 where: short stacking energy: -137.690 Base-Backbone interact. energy: 0.074 local terms energy: -137.870676 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -498.254944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.768190 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -137.208 Base-Backbone interact. energy: 0.959 local terms energy: -130.634212 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -501.826338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.826338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.530143 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -136.301 Base-Backbone interact. energy: -2.147 local terms energy: -119.750643 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -38.880 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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -482.722565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.722565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.148169 (E_RNA) where: Base-Base interactions energy: -364.757 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.089 local terms energy: -119.302170 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -374.429753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.429753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.680942 (E_RNA) where: Base-Base interactions energy: -266.059 where: short stacking energy: -94.623 Base-Backbone interact. energy: 0.055 local terms energy: -113.676896 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 5.251 (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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -588.021051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.195270 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.001 local terms energy: -165.828477 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.167 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -596.329949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.329949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.535516 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.007 local terms energy: -168.253632 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -53.001 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -578.820052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.820052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030616 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.124 local terms energy: -159.349228 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -578.254987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.254987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.677628 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -154.834137 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.685 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: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -556.300302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.516105 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.009 local terms energy: -155.281205 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -508.891622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.431878 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -137.302 Base-Backbone interact. energy: 3.442 local terms energy: -140.691306 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -515.981414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.981414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.963615 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.964 local terms energy: -134.115562 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -484.294327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.294327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.278044 (E_RNA) where: Base-Base interactions energy: -346.653 where: short stacking energy: -127.292 Base-Backbone interact. energy: -0.352 local terms energy: -139.273040 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 1.984 (S_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: 88 Temperature: 1.300000 Total energy: -478.062540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.062540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.122413 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -137.019 Base-Backbone interact. energy: 2.490 local terms energy: -123.814596 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -383.410404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.410404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.173238 (E_RNA) where: Base-Base interactions energy: -299.430 where: short stacking energy: -117.387 Base-Backbone interact. energy: 1.328 local terms energy: -97.071503 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 11.763 (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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -597.650842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.691283 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.016 local terms energy: -175.252755 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.814 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -581.239757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.239757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812480 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.002 local terms energy: -152.414313 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -583.000374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.000374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546209 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.005 local terms energy: -162.910082 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.590 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -570.905754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455948 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.003 local terms energy: -145.139762 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -558.016821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.494949 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.005 local terms energy: -137.947332 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -50.281 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -517.453398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.453398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.653723 (E_RNA) where: Base-Base interactions energy: -380.300 where: short stacking energy: -134.169 Base-Backbone interact. energy: 0.113 local terms energy: -141.303949 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -506.029254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.029254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.272112 (E_RNA) where: Base-Base interactions energy: -379.186 where: short stacking energy: -142.146 Base-Backbone interact. energy: 1.510 local terms energy: -131.596336 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -478.537536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.537536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.107342 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.340 local terms energy: -117.507690 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -474.586900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.586900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.115963 (E_RNA) where: Base-Base interactions energy: -358.384 where: short stacking energy: -137.419 Base-Backbone interact. energy: 0.126 local terms energy: -119.857547 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 3.529 (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: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -469.595035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.595035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.612065 (E_RNA) where: Base-Base interactions energy: -363.211 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.211 local terms energy: -108.189784 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -588.460281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.591027 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.003 local terms energy: -167.301223 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -590.372790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.372790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.738153 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.013 local terms energy: -161.316641 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.024 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -584.837806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317579 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.211 local terms energy: -163.078280 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -570.289624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.289624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034968 (E_RNA) where: Base-Base interactions energy: -403.140 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.001 local terms energy: -167.894391 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -564.947552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279641 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.486 local terms energy: -151.718754 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -502.706702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.706702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.910315 (E_RNA) where: Base-Base interactions energy: -373.858 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.397 local terms energy: -132.655810 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -487.067011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.067011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223864 (E_RNA) where: Base-Base interactions energy: -360.264 where: short stacking energy: -129.588 Base-Backbone interact. energy: 1.283 local terms energy: -131.243444 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 3.157 (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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -491.420346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.387166 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.007 local terms energy: -137.200494 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -32.997 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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -487.735493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.735493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.704539 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.230 local terms energy: -126.520943 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -493.759681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.759681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940948 (E_RNA) where: Base-Base interactions energy: -364.358 where: short stacking energy: -136.805 Base-Backbone interact. energy: 0.649 local terms energy: -131.231715 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -596.655247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746068 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.122 local terms energy: -161.982112 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -580.995165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.324290 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.717648 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.995 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: 91 Temperature: 1.000000 Total energy: -579.136900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.136900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353369 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.123 local terms energy: -168.280565 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -570.872336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149051 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -153.477 Base-Backbone interact. energy: 2.195 local terms energy: -154.087901 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -572.093511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.093511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.610914 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.156 local terms energy: -157.683878 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -499.522400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.522400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.629392 (E_RNA) where: Base-Base interactions energy: -366.919 where: short stacking energy: -128.684 Base-Backbone interact. energy: 0.662 local terms energy: -134.536833 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -485.406435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.406435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.210959 (E_RNA) where: Base-Base interactions energy: -358.592 where: short stacking energy: -136.016 Base-Backbone interact. energy: 1.553 local terms energy: -133.172109 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -480.112031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.112031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.977796 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.034 local terms energy: -125.689826 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -473.177509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.177509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.904000 (E_RNA) where: Base-Base interactions energy: -352.755 where: short stacking energy: -130.334 Base-Backbone interact. energy: -0.047 local terms energy: -126.102161 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -459.884993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.884993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.696469 (E_RNA) where: Base-Base interactions energy: -345.387 where: short stacking energy: -136.808 Base-Backbone interact. energy: -0.129 local terms energy: -116.180271 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -592.248679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.248679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389213 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.002 local terms energy: -169.807377 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -584.621777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.621777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884695 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.001 local terms energy: -160.571308 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -49.976 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: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -575.099633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.099633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926313 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.004 local terms energy: -160.021422 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -575.302776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604250 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.001 local terms energy: -157.837877 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -568.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456554 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.002 local terms energy: -156.732841 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -51.300 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -511.802393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.802393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.203137 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -133.192 Base-Backbone interact. energy: -0.866 local terms energy: -141.331596 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -499.103613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.763293 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.117 local terms energy: -126.513085 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -490.515813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.515813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.478852 (E_RNA) where: Base-Base interactions energy: -361.165 where: short stacking energy: -136.059 Base-Backbone interact. energy: 2.965 local terms energy: -133.279496 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -41.178 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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -475.999208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.999208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.601876 (E_RNA) where: Base-Base interactions energy: -359.205 where: short stacking energy: -134.876 Base-Backbone interact. energy: 0.201 local terms energy: -120.598168 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -456.561441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.561441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.093233 (E_RNA) where: Base-Base interactions energy: -339.654 where: short stacking energy: -126.494 Base-Backbone interact. energy: 1.928 local terms energy: -120.366862 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 1.532 (S_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: 93 Temperature: 0.900000 Total energy: -591.054593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205170 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.230 local terms energy: -165.963966 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.176 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: 93 Temperature: 0.950000 Total energy: -593.282947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385294 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.020 local terms energy: -167.202989 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -580.786371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.786371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.933719 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.640030 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -574.696376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046602 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.001 local terms energy: -151.749756 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.155 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -562.718072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.718072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920660 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.004 local terms energy: -140.355430 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -506.886214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.886214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.838146 (E_RNA) where: Base-Base interactions energy: -369.866 where: short stacking energy: -139.909 Base-Backbone interact. energy: 0.110 local terms energy: -138.082543 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -513.500010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.500010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.056701 (E_RNA) where: Base-Base interactions energy: -368.508 where: short stacking energy: -139.353 Base-Backbone interact. energy: 0.770 local terms energy: -147.639249 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -510.590256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.590256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.512942 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -141.812 Base-Backbone interact. energy: 0.275 local terms energy: -136.721238 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -477.443154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.443154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970007 (E_RNA) where: Base-Base interactions energy: -347.977 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.030 local terms energy: -131.963103 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -480.962355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.962355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.978647 (E_RNA) where: Base-Base interactions energy: -358.468 where: short stacking energy: -131.217 Base-Backbone interact. energy: -0.864 local terms energy: -123.647027 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 2.016 (S_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: 94 Temperature: 0.900000 Total energy: -592.713337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.713337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790944 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.004 local terms energy: -163.069762 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -579.358795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.358795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692215 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.005 local terms energy: -163.703521 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -588.421149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.421149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.564028 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.000 local terms energy: -163.277422 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -49.896 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -580.778616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959012 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -164.587 Base-Backbone interact. energy: 2.838 local terms energy: -161.110284 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -46.869 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -555.763379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.331759 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.005 local terms energy: -158.277600 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.120 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -487.107395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.107395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.596417 (E_RNA) where: Base-Base interactions energy: -365.524 where: short stacking energy: -128.640 Base-Backbone interact. energy: 0.329 local terms energy: -123.401981 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -34.771 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -501.214849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.214849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790104 (E_RNA) where: Base-Base interactions energy: -369.326 where: short stacking energy: -129.850 Base-Backbone interact. energy: 1.039 local terms energy: -133.502935 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -38.696 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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -486.144569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.144569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.721994 (E_RNA) where: Base-Base interactions energy: -361.502 where: short stacking energy: -131.522 Base-Backbone interact. energy: 0.743 local terms energy: -127.962825 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 2.577 (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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -472.335475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.335475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080001 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.512 local terms energy: -112.921722 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -462.432883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.432883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.808203 (E_RNA) where: Base-Base interactions energy: -346.092 where: short stacking energy: -122.780 Base-Backbone interact. energy: 2.121 local terms energy: -120.837922 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -590.847926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066368 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.122 local terms energy: -159.478599 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -587.390503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.704958 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.024 local terms energy: -172.833288 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.469 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -567.596421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.596421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750239 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.006 local terms energy: -158.228868 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -571.295851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.672238 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.004 local terms energy: -156.775942 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.162 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: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -568.377532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.377532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.864365 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.002 local terms energy: -158.529419 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.388 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -511.487618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.487618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103005 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -140.902 Base-Backbone interact. energy: 1.032 local terms energy: -149.948934 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -496.444863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.444863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.630149 (E_RNA) where: Base-Base interactions energy: -372.864 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.743 local terms energy: -124.023811 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -484.317231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.317231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.614488 (E_RNA) where: Base-Base interactions energy: -357.690 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.555 local terms energy: -128.370156 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -485.486044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.486044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.050124 (E_RNA) where: Base-Base interactions energy: -364.480 where: short stacking energy: -133.759 Base-Backbone interact. energy: 0.593 local terms energy: -122.163149 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -39.276 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: 95 Temperature: 1.350000 Total energy: -470.188548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.188548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.350051 (E_RNA) where: Base-Base interactions energy: -353.586 where: short stacking energy: -122.057 Base-Backbone interact. energy: 0.196 local terms energy: -117.959949 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -592.275815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449124 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.002 local terms energy: -167.088606 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.995 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -594.485766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797722 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.012 local terms energy: -168.614387 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -576.012733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291624 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.003 local terms energy: -150.715130 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -566.811244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.811244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.058512 (E_RNA) where: Base-Base interactions energy: -412.566 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.003 local terms energy: -154.490474 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -559.265590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702815 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.296 local terms energy: -145.445625 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -45.816 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -521.294230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.294230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.468168 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -138.916 Base-Backbone interact. energy: 2.019 local terms energy: -137.866877 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -499.658571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.658571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.518909 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -127.822 Base-Backbone interact. energy: -0.072 local terms energy: -130.532126 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -487.858227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.858227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.675039 (E_RNA) where: Base-Base interactions energy: -370.814 where: short stacking energy: -138.332 Base-Backbone interact. energy: 1.317 local terms energy: -121.780162 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -466.013178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.013178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.972488 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -123.551 Base-Backbone interact. energy: 0.082 local terms energy: -120.425787 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -487.096091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.096091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.002191 (E_RNA) where: Base-Base interactions energy: -356.580 where: short stacking energy: -129.660 Base-Backbone interact. energy: -0.376 local terms energy: -133.045295 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -596.611600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756808 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.000 local terms energy: -168.004277 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -45.859 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -589.957912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.091968 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.001 local terms energy: -159.491115 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -570.008540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.116495 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.001 local terms energy: -153.507683 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -572.785579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925428 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.002 local terms energy: -152.538997 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -570.961006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230756 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.002 local terms energy: -160.155263 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -515.789253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.789253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.420285 (E_RNA) where: Base-Base interactions energy: -375.178 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.443 local terms energy: -142.800091 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -511.027264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.027264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.878714 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.728 local terms energy: -131.277719 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -495.650539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.650539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.980151 (E_RNA) where: Base-Base interactions energy: -364.350 where: short stacking energy: -139.934 Base-Backbone interact. energy: 0.984 local terms energy: -133.613905 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -487.996519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.996519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.198450 (E_RNA) where: Base-Base interactions energy: -362.915 where: short stacking energy: -134.963 Base-Backbone interact. energy: 0.471 local terms energy: -128.754833 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -476.794409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.794409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.294246 (E_RNA) where: Base-Base interactions energy: -344.178 where: short stacking energy: -139.415 Base-Backbone interact. energy: -1.033 local terms energy: -133.083351 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 1.500 (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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -593.983926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289790 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.006 local terms energy: -166.132743 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -586.581586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.581586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812795 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.001 local terms energy: -166.428144 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -577.646440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.646440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017120 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.399 local terms energy: -160.584225 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -574.481764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616238 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.000 local terms energy: -156.523577 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -560.715716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.715716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804141 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.001 local terms energy: -156.142429 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -503.659330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.659330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.647630 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -134.266 Base-Backbone interact. energy: 1.535 local terms energy: -134.156879 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -39.376 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -496.943947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.943947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.377517 (E_RNA) where: Base-Base interactions energy: -359.217 where: short stacking energy: -130.062 Base-Backbone interact. energy: 0.157 local terms energy: -139.317150 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 1.434 (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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -500.200747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.200747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.447870 (E_RNA) where: Base-Base interactions energy: -370.151 where: short stacking energy: -140.136 Base-Backbone interact. energy: 6.274 local terms energy: -137.570856 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -41.748 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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -495.458357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.458357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.553068 (E_RNA) where: Base-Base interactions energy: -366.191 where: short stacking energy: -139.841 Base-Backbone interact. energy: 0.823 local terms energy: -131.185212 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -39.747 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: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -462.219417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.219417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.582607 (E_RNA) where: Base-Base interactions energy: -342.009 where: short stacking energy: -125.411 Base-Backbone interact. energy: -1.041 local terms energy: -120.532092 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 1.363 (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: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -590.207405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440900 (E_RNA) where: Base-Base interactions energy: -427.319 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.397 local terms energy: -162.725233 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -592.034787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436221 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.000 local terms energy: -167.198826 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.161 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -579.315042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.315042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.576715 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.002 local terms energy: -152.205326 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.354 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -569.665665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448744 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.001 local terms energy: -154.819357 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.375 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -571.263005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586505 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.017 local terms energy: -153.739977 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.326 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -493.356628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.356628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.329069 (E_RNA) where: Base-Base interactions energy: -361.676 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.306 local terms energy: -135.346453 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 3.972 (S_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: -504.974793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.974793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.779664 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -137.799 Base-Backbone interact. energy: 3.937 local terms energy: -127.145059 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -489.275735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.275735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.328475 (E_RNA) where: Base-Base interactions energy: -356.290 where: short stacking energy: -133.741 Base-Backbone interact. energy: -1.018 local terms energy: -134.020485 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.053 (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: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -482.119538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.119538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.087142 (E_RNA) where: Base-Base interactions energy: -354.886 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.209 local terms energy: -129.991881 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -477.363289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.963640 (E_RNA) where: Base-Base interactions energy: -361.210 where: short stacking energy: -130.867 Base-Backbone interact. energy: -0.467 local terms energy: -116.286901 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -35.540 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: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -587.408340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.408340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530580 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.033 local terms energy: -153.668015 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -50.823 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -585.534920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795767 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.001 local terms energy: -161.832621 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -575.284717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.535591 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.001 local terms energy: -152.578004 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -48.730 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: 100 Temperature: 1.050000 Total energy: -568.375286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.030360 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.001 local terms energy: -153.511556 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -566.265025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.265025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755692 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.010 local terms energy: -154.138564 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.331 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -521.320539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.320539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750977 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.792 local terms energy: -137.490497 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -508.665785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.665785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.969856 (E_RNA) where: Base-Base interactions energy: -377.512 where: short stacking energy: -140.337 Base-Backbone interact. energy: -1.773 local terms energy: -129.684822 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -41.296 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: 100 Temperature: 1.250000 Total energy: -486.575686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.575686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.597888 (E_RNA) where: Base-Base interactions energy: -372.999 where: short stacking energy: -138.094 Base-Backbone interact. energy: 1.167 local terms energy: -119.766312 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -486.520675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.520675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.698479 (E_RNA) where: Base-Base interactions energy: -363.865 where: short stacking energy: -130.511 Base-Backbone interact. energy: -1.555 local terms energy: -125.278649 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -462.215245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.215245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.506654 (E_RNA) where: Base-Base interactions energy: -344.695 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.167 local terms energy: -121.644749 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -591.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729465 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.007 local terms energy: -156.880970 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -581.978845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190565 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.001 local terms energy: -156.965920 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -573.442685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.442685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.779636 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.270045 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -579.839891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496070 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.218 local terms energy: -164.391464 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -567.078007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309197 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.001 local terms energy: -154.693482 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -51.712 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: 101 Temperature: 1.150000 Total energy: -509.551645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.551645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.072883 (E_RNA) where: Base-Base interactions energy: -370.206 where: short stacking energy: -139.614 Base-Backbone interact. energy: -0.110 local terms energy: -142.756978 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 3.521 (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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -499.701114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.701114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.401150 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -135.616 Base-Backbone interact. energy: 2.403 local terms energy: -132.185939 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -492.671219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.671219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.108293 (E_RNA) where: Base-Base interactions energy: -354.333 where: short stacking energy: -127.998 Base-Backbone interact. energy: 1.162 local terms energy: -142.936986 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -478.035890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.035890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.835021 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -132.555 Base-Backbone interact. energy: -0.695 local terms energy: -117.127115 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -467.464503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.464503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.125980 (E_RNA) where: Base-Base interactions energy: -341.032 where: short stacking energy: -125.455 Base-Backbone interact. energy: -0.646 local terms energy: -129.447619 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 3.661 (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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -589.214300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322917 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.003 local terms energy: -160.394500 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -581.385303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.385303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.885016 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.003 local terms energy: -161.781203 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -51.628 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: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -580.127248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.127248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588215 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.002 local terms energy: -157.573990 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -568.233454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.233454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483263 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.004 local terms energy: -149.944176 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -50.623 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -571.698142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908922 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.000 local terms energy: -158.279825 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -514.944985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.944985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.867010 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -140.840 Base-Backbone interact. energy: -0.380 local terms energy: -143.137433 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -515.893289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.893289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.421012 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -141.319 Base-Backbone interact. energy: 3.206 local terms energy: -132.577229 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.528 (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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -489.545800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.545800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.925364 (E_RNA) where: Base-Base interactions energy: -361.428 where: short stacking energy: -134.368 Base-Backbone interact. energy: 1.492 local terms energy: -133.645033 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -483.453881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.453881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.241024 (E_RNA) where: Base-Base interactions energy: -356.124 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.542 local terms energy: -127.575235 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -457.607812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.607812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.185081 (E_RNA) where: Base-Base interactions energy: -346.543 where: short stacking energy: -122.797 Base-Backbone interact. energy: -0.267 local terms energy: -111.374622 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -593.557413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.557413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.840389 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.001 local terms energy: -167.085502 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -582.358291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700477 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.002 local terms energy: -164.546765 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -52.052 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -574.178477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392386 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.013 local terms energy: -162.796526 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -51.112 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -575.620781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.521337 (E_RNA) where: Base-Base interactions energy: -418.341 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.051 local terms energy: -158.129202 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -563.238702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.370281 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.003 local terms energy: -149.313073 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -46.841 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -520.485278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.485278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.003346 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -139.202 Base-Backbone interact. energy: 0.338 local terms energy: -142.816605 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -499.492131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.492131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.512649 (E_RNA) where: Base-Base interactions energy: -367.395 where: short stacking energy: -138.858 Base-Backbone interact. energy: 1.012 local terms energy: -135.129795 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -38.378 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -480.409738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.409738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129357 (E_RNA) where: Base-Base interactions energy: -353.613 where: short stacking energy: -131.459 Base-Backbone interact. energy: 0.771 local terms energy: -135.287869 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 7.720 (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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -482.673587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.673587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.753244 (E_RNA) where: Base-Base interactions energy: -357.334 where: short stacking energy: -130.214 Base-Backbone interact. energy: -0.267 local terms energy: -126.988534 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -487.548493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.548493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.950185 (E_RNA) where: Base-Base interactions energy: -354.703 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.469 local terms energy: -135.777686 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -592.176005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403538 (E_RNA) where: Base-Base interactions energy: -432.718 where: short stacking energy: -167.386 Base-Backbone interact. energy: 0.115 local terms energy: -159.800327 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -51.970 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -581.896984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.287123 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.001 local terms energy: -158.726697 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -571.894438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.005631 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.001 local terms energy: -151.361460 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.219 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: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -577.712150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.712150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140697 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.000 local terms energy: -158.817360 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.240 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: 104 Temperature: 1.100000 Total energy: -534.049708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.733736 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -146.121 Base-Backbone interact. energy: 0.213 local terms energy: -145.089626 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -565.814513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.814513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458177 (E_RNA) where: Base-Base interactions energy: -410.015 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -156.453806 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -510.077646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.976332 (E_RNA) where: Base-Base interactions energy: -373.764 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.989 local terms energy: -136.223422 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -37.269 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -475.396651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.396651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.269092 (E_RNA) where: Base-Base interactions energy: -359.936 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.211 local terms energy: -116.122188 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -489.591813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.591813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.293993 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -131.908 Base-Backbone interact. energy: 2.166 local terms energy: -119.441073 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -36.050 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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -474.896339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.896339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.892096 (E_RNA) where: Base-Base interactions energy: -340.731 where: short stacking energy: -117.596 Base-Backbone interact. energy: 0.074 local terms energy: -135.234999 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -38.130 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -593.489661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.489661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997604 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.001 local terms energy: -170.329204 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -579.197251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481915 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.001 local terms energy: -164.363397 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -576.983878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418021 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.003 local terms energy: -153.995428 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -575.211627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432303 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.000 local terms energy: -153.778124 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.157 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -543.409420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.409420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.763251 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -147.369 Base-Backbone interact. energy: 0.362 local terms energy: -150.265260 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -502.450273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.450273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.152996 (E_RNA) where: Base-Base interactions energy: -374.017 where: short stacking energy: -136.841 Base-Backbone interact. energy: 0.462 local terms energy: -129.598265 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -550.170243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958565 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.291 local terms energy: -147.374838 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -503.223472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.223472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.156027 (E_RNA) where: Base-Base interactions energy: -372.282 where: short stacking energy: -136.448 Base-Backbone interact. energy: 3.772 local terms energy: -135.645592 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -468.758955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.758955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.809736 (E_RNA) where: Base-Base interactions energy: -342.000 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.212 local terms energy: -130.597527 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 4.051 (S_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: 105 Temperature: 1.350000 Total energy: -467.178582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.178582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.508709 (E_RNA) where: Base-Base interactions energy: -346.814 where: short stacking energy: -128.824 Base-Backbone interact. energy: -0.759 local terms energy: -121.935759 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -596.152496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220676 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.005 local terms energy: -158.599149 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -581.568671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907855 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.001 local terms energy: -162.350391 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -577.537861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.537861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247376 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -157.229733 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -575.977807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.048821 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.025 local terms energy: -163.176566 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.804 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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -530.076234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.076234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493319 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -133.333 Base-Backbone interact. energy: -0.067 local terms energy: -152.699994 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -520.977262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.977262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.045141 (E_RNA) where: Base-Base interactions energy: -373.133 where: short stacking energy: -135.584 Base-Backbone interact. energy: 0.735 local terms energy: -151.646965 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -544.880746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338012 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.022 local terms energy: -147.537263 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.591 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -504.201742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.201742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.550772 (E_RNA) where: Base-Base interactions energy: -371.723 where: short stacking energy: -131.981 Base-Backbone interact. energy: -1.285 local terms energy: -132.871142 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -474.902752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.902752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.613976 (E_RNA) where: Base-Base interactions energy: -340.499 where: short stacking energy: -123.122 Base-Backbone interact. energy: -0.018 local terms energy: -137.097211 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -471.382174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.382174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.422716 (E_RNA) where: Base-Base interactions energy: -347.063 where: short stacking energy: -131.757 Base-Backbone interact. energy: -1.407 local terms energy: -123.952724 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -598.115229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401051 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.001 local terms energy: -164.535189 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.996 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: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -590.643640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.643640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661629 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.123 local terms energy: -160.344612 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -571.737209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.941214 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.004 local terms energy: -144.736482 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -51.325 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -574.664543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.664543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817240 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.000 local terms energy: -150.372173 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -538.642724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.642724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253400 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.218 local terms energy: -135.654300 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -560.196355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735481 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.001 local terms energy: -156.178224 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -509.894163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.894163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605841 (E_RNA) where: Base-Base interactions energy: -375.109 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.515 local terms energy: -135.982012 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 1.712 (S_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: 107 Temperature: 1.250000 Total energy: -501.100968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.100968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.470555 (E_RNA) where: Base-Base interactions energy: -384.720 where: short stacking energy: -145.103 Base-Backbone interact. energy: 5.387 local terms energy: -123.137083 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -472.448285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.448285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.566209 (E_RNA) where: Base-Base interactions energy: -349.825 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.222 local terms energy: -123.518888 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -461.844876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.844876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.323741 (E_RNA) where: Base-Base interactions energy: -351.130 where: short stacking energy: -126.565 Base-Backbone interact. energy: 1.328 local terms energy: -114.521558 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 2.479 (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: 108 Temperature: 0.900000 Total energy: -598.037552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.037552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261842 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -167.591392 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -588.123841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.123841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.659021 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.001 local terms energy: -164.370542 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -585.396002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487578 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.006 local terms energy: -161.538818 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -573.013223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.013223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183001 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.124 local terms energy: -152.448003 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.108 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -553.618506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.618506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.300183 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.004 local terms energy: -148.178407 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -47.402 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -516.148764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.148764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800366 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -135.257 Base-Backbone interact. energy: -0.082 local terms energy: -137.176610 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -514.009803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.009803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.273803 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.598 local terms energy: -133.972193 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -482.488838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.488838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.324921 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -139.632 Base-Backbone interact. energy: 1.343 local terms energy: -112.616245 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -480.822019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.822019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.434180 (E_RNA) where: Base-Base interactions energy: -365.660 where: short stacking energy: -142.286 Base-Backbone interact. energy: 0.449 local terms energy: -116.222656 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -455.120864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.120864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.431932 (E_RNA) where: Base-Base interactions energy: -323.553 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.204 local terms energy: -132.674214 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 1.311 (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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -598.223098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614974 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.001 local terms energy: -165.866431 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -581.666804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.836599 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.002 local terms energy: -157.949572 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -579.317817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.456962 (E_RNA) where: Base-Base interactions energy: -420.918 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.001 local terms energy: -158.538156 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -564.016386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.016386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318312 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.005 local terms energy: -146.151307 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.639 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: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -563.288355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498740 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.012 local terms energy: -154.070773 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -520.801285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.912484 (E_RNA) where: Base-Base interactions energy: -367.212 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.705 local terms energy: -153.995727 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -473.662698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.662698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.390040 (E_RNA) where: Base-Base interactions energy: -342.972 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.881 local terms energy: -137.242986 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -491.333814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.333814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.100681 (E_RNA) where: Base-Base interactions energy: -361.332 where: short stacking energy: -129.369 Base-Backbone interact. energy: 0.157 local terms energy: -131.925750 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.767 (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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -477.090660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.090660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.296033 (E_RNA) where: Base-Base interactions energy: -356.235 where: short stacking energy: -131.196 Base-Backbone interact. energy: -1.668 local terms energy: -123.392354 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -465.559697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.559697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.620209 (E_RNA) where: Base-Base interactions energy: -333.599 where: short stacking energy: -115.583 Base-Backbone interact. energy: -0.153 local terms energy: -132.868857 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -591.080501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.080501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208259 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.125 local terms energy: -162.515807 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.272 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -585.095841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218215 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.159 local terms energy: -162.058511 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.718 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -568.509946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.509946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532547 (E_RNA) where: Base-Base interactions energy: -410.118 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.003 local terms energy: -159.411511 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -574.237315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517660 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.000 local terms energy: -156.133874 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.650 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -556.974745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109224 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.008 local terms energy: -149.660327 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -517.083369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074269 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -140.338 Base-Backbone interact. energy: 5.850 local terms energy: -147.206866 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 2.991 (S_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: 110 Temperature: 1.200000 Total energy: -504.438403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.438403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.261690 (E_RNA) where: Base-Base interactions energy: -367.669 where: short stacking energy: -133.304 Base-Backbone interact. energy: 2.033 local terms energy: -140.625389 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -483.514230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.514230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.808961 (E_RNA) where: Base-Base interactions energy: -358.043 where: short stacking energy: -137.042 Base-Backbone interact. energy: 0.333 local terms energy: -128.159874 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -455.191107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.191107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.148155 (E_RNA) where: Base-Base interactions energy: -332.702 where: short stacking energy: -127.517 Base-Backbone interact. energy: -1.327 local terms energy: -124.119934 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -480.593840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.593840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.984576 (E_RNA) where: Base-Base interactions energy: -348.277 where: short stacking energy: -120.975 Base-Backbone interact. energy: 1.957 local terms energy: -134.664074 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -39.785 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -586.227626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.227626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.547067 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.089 local terms energy: -160.235031 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -584.546426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781558 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.000 local terms energy: -163.688440 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -578.141602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596443 (E_RNA) where: Base-Base interactions energy: -419.301 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.641158 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -569.757481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.757481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990498 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.124 local terms energy: -155.461288 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -560.178823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.178823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.802310 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.001 local terms energy: -149.027677 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.156 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -497.232564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.232564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.220388 (E_RNA) where: Base-Base interactions energy: -365.333 where: short stacking energy: -133.271 Base-Backbone interact. energy: 0.244 local terms energy: -133.131397 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -35.990 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: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -516.384966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.753408 (E_RNA) where: Base-Base interactions energy: -379.869 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.283 local terms energy: -136.601757 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -37.896 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: 111 Temperature: 1.250000 Total energy: -490.562056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.562056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.503661 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -134.307 Base-Backbone interact. energy: 2.067 local terms energy: -129.253537 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -486.690269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.690269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.747678 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.022 local terms energy: -122.841821 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -476.403367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.403367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.683639 (E_RNA) where: Base-Base interactions energy: -351.183 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.503 local terms energy: -130.997847 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -587.540596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.540596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758729 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.022 local terms energy: -165.087826 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -579.710250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798873 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -156.929 Base-Backbone interact. energy: 0.365 local terms energy: -165.476892 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -48.326 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -577.157465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443722 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.003 local terms energy: -158.676439 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.472 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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -569.048194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.048194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.364463 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.000 local terms energy: -160.702868 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.110 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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -564.505042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776564 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.008 local terms energy: -152.232499 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -484.647629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.647629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419440 (E_RNA) where: Base-Base interactions energy: -358.303 where: short stacking energy: -123.337 Base-Backbone interact. energy: -0.675 local terms energy: -126.441177 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -36.560 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: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -485.949428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.949428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.834548 (E_RNA) where: Base-Base interactions energy: -356.063 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.096 local terms energy: -134.675323 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 4.885 (S_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: 112 Temperature: 1.250000 Total energy: -491.560329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.560329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.543324 (E_RNA) where: Base-Base interactions energy: -360.910 where: short stacking energy: -133.052 Base-Backbone interact. energy: 0.939 local terms energy: -132.572361 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -474.184284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.184284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.107596 (E_RNA) where: Base-Base interactions energy: -363.352 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.675 local terms energy: -113.080902 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -462.702895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.702895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.597139 (E_RNA) where: Base-Base interactions energy: -343.341 where: short stacking energy: -126.046 Base-Backbone interact. energy: 0.697 local terms energy: -123.858831 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -596.302327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.302327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858888 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.006 local terms energy: -162.805041 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -579.538981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865850 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.012 local terms energy: -163.649505 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.611 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -574.764642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867143 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.012 local terms energy: -148.154143 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -45.253 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -565.357626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.357626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959385 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.166 local terms energy: -159.675930 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -560.316139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.758706 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.002 local terms energy: -157.930760 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -480.608016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.608016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.939626 (E_RNA) where: Base-Base interactions energy: -360.899 where: short stacking energy: -126.432 Base-Backbone interact. energy: -1.267 local terms energy: -119.772843 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 1.332 (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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -502.197255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.197255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.897691 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -137.256 Base-Backbone interact. energy: 0.595 local terms energy: -133.632052 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -503.465375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.465375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.269914 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -145.494 Base-Backbone interact. energy: 1.617 local terms energy: -118.693312 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -39.617 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: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -493.187087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.187087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.746384 (E_RNA) where: Base-Base interactions energy: -376.295 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.925 local terms energy: -120.526150 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -461.309783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.309783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.708092 (E_RNA) where: Base-Base interactions energy: -341.526 where: short stacking energy: -134.382 Base-Backbone interact. energy: -0.309 local terms energy: -127.984782 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -597.550752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670232 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.123 local terms energy: -166.357452 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -50.233 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -580.779326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940159 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.002 local terms energy: -161.309245 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -575.063216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192769 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.122 local terms energy: -152.686083 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.620 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -572.786741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370159 (E_RNA) where: Base-Base interactions energy: -417.794 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.135 local terms energy: -155.441034 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -567.236750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861930 (E_RNA) where: Base-Base interactions energy: -415.679 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.004 local terms energy: -152.178415 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -50.953 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -488.024413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.024413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.667158 (E_RNA) where: Base-Base interactions energy: -354.159 where: short stacking energy: -130.044 Base-Backbone interact. energy: 0.808 local terms energy: -136.316427 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 1.643 (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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -514.971698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.971698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.013967 (E_RNA) where: Base-Base interactions energy: -375.227 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.092 local terms energy: -139.695059 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -486.021018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.939135 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -139.044 Base-Backbone interact. energy: 3.308 local terms energy: -133.079049 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.918 (S_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: 114 Temperature: 1.300000 Total energy: -483.319089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.319089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.972362 (E_RNA) where: Base-Base interactions energy: -368.529 where: short stacking energy: -136.227 Base-Backbone interact. energy: -0.752 local terms energy: -114.690578 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -414.382294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.382294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.317656 (E_RNA) where: Base-Base interactions energy: -310.786 where: short stacking energy: -106.588 Base-Backbone interact. energy: 0.081 local terms energy: -109.802636 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -592.169922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371010 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.001 local terms energy: -168.634005 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.470 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: 115 Temperature: 0.950000 Total energy: -586.617776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.617776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840626 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.001 local terms energy: -156.343695 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -574.554941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983942 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.002 local terms energy: -161.772685 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.071 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -578.907109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207830 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -149.764622 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -559.177596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961410 (E_RNA) where: Base-Base interactions energy: -403.632 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.006 local terms energy: -158.217741 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -515.425852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.425852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786213 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -135.727 Base-Backbone interact. energy: 2.427 local terms energy: -143.034387 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -496.160833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.160833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.378322 (E_RNA) where: Base-Base interactions energy: -371.212 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.189 local terms energy: -125.976763 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -486.595629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.595629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.904698 (E_RNA) where: Base-Base interactions energy: -354.403 where: short stacking energy: -131.320 Base-Backbone interact. energy: 1.694 local terms energy: -139.195455 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 5.309 (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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -478.038972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.038972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.537150 (E_RNA) where: Base-Base interactions energy: -354.339 where: short stacking energy: -130.914 Base-Backbone interact. energy: 0.106 local terms energy: -126.303766 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -35.261 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -433.910377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.910377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.579539 (E_RNA) where: Base-Base interactions energy: -320.007 where: short stacking energy: -112.555 Base-Backbone interact. energy: 0.037 local terms energy: -118.609619 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -591.764950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993782 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.007 local terms energy: -162.463969 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -605.191896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396920 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.042 local terms energy: -171.460725 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -585.665980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197683 (E_RNA) where: Base-Base interactions energy: -421.116 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.002 local terms energy: -165.079819 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -577.026475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.645841 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.000 local terms energy: -163.449951 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -568.140903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622973 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.223 local terms energy: -158.773164 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -511.794623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.794623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.177119 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -139.782 Base-Backbone interact. energy: -1.036 local terms energy: -134.330778 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -515.637660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.637660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.483923 (E_RNA) where: Base-Base interactions energy: -378.851 where: short stacking energy: -142.470 Base-Backbone interact. energy: 1.035 local terms energy: -138.667773 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -468.413918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.413918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.791180 (E_RNA) where: Base-Base interactions energy: -345.087 where: short stacking energy: -124.565 Base-Backbone interact. energy: 0.203 local terms energy: -126.906931 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -476.150384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.150384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.539145 (E_RNA) where: Base-Base interactions energy: -348.512 where: short stacking energy: -121.381 Base-Backbone interact. energy: 0.127 local terms energy: -131.154342 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -437.322527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.322527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.048042 (E_RNA) where: Base-Base interactions energy: -315.035 where: short stacking energy: -119.512 Base-Backbone interact. energy: 0.558 local terms energy: -131.139163 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -591.277454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.488297 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.000 local terms energy: -162.416834 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -583.719038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056166 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.003 local terms energy: -162.929412 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.864 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: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -591.925841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222176 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.001 local terms energy: -161.096156 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -570.324589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727090 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.000 local terms energy: -157.743455 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -554.244099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825041 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.006 local terms energy: -150.189924 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -502.082386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.082386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.505806 (E_RNA) where: Base-Base interactions energy: -372.912 where: short stacking energy: -136.244 Base-Backbone interact. energy: 1.423 local terms energy: -132.016208 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -513.352570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.352570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132934 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -154.186 Base-Backbone interact. energy: 0.960 local terms energy: -127.900112 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -41.623 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -484.854514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.854514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.371550 (E_RNA) where: Base-Base interactions energy: -354.609 where: short stacking energy: -128.437 Base-Backbone interact. energy: -1.011 local terms energy: -130.751214 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -487.632902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.632902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.741057 (E_RNA) where: Base-Base interactions energy: -363.931 where: short stacking energy: -133.545 Base-Backbone interact. energy: -1.026 local terms energy: -127.783463 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -445.201661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.201661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.864927 (E_RNA) where: Base-Base interactions energy: -336.987 where: short stacking energy: -125.260 Base-Backbone interact. energy: -0.337 local terms energy: -113.005459 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -585.452742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.452742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.805486 (E_RNA) where: Base-Base interactions energy: -433.576 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.001 local terms energy: -152.227920 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -588.680587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905023 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.000 local terms energy: -164.794408 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -581.224190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.224190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394876 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -157.352483 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.379 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -576.618501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.618501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715751 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.001 local terms energy: -154.007813 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.077 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -557.660532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.660532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220290 (E_RNA) where: Base-Base interactions energy: -403.106 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.136 local terms energy: -154.978632 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -509.518781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.518781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.596290 (E_RNA) where: Base-Base interactions energy: -363.908 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.211 local terms energy: -146.476346 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -470.300477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.300477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.189755 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.105 local terms energy: -133.428525 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 2.889 (S_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: 118 Temperature: 1.250000 Total energy: -497.564815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.564815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.896705 (E_RNA) where: Base-Base interactions energy: -374.121 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.683 local terms energy: -124.093210 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -432.255612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.255612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.048327 (E_RNA) where: Base-Base interactions energy: -317.555 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.275 local terms energy: -119.643254 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -460.307298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.307298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.400421 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.328 local terms energy: -108.937847 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -585.494367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792536 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.001 local terms energy: -153.310192 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -47.383 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -588.645800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099925 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.000 local terms energy: -167.302192 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -578.434678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748236 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.000 local terms energy: -158.383344 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -570.700965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.901636 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.239 local terms energy: -149.388006 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -580.286298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407912 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.000 local terms energy: -162.563237 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.464 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: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -505.956374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.956374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.952525 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.158 local terms energy: -119.585997 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -37.468 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: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -470.081814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.673856 (E_RNA) where: Base-Base interactions energy: -347.575 where: short stacking energy: -124.596 Base-Backbone interact. energy: 0.619 local terms energy: -131.717500 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -494.941613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.329564 (E_RNA) where: Base-Base interactions energy: -365.965 where: short stacking energy: -134.024 Base-Backbone interact. energy: 1.806 local terms energy: -134.170003 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -457.216177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.216177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.990358 (E_RNA) where: Base-Base interactions energy: -348.350 where: short stacking energy: -127.390 Base-Backbone interact. energy: -0.612 local terms energy: -113.162089 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -479.411758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.411758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.825112 (E_RNA) where: Base-Base interactions energy: -357.457 where: short stacking energy: -132.202 Base-Backbone interact. energy: -1.026 local terms energy: -122.342515 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -594.980058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.980058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130039 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.003 local terms energy: -171.717358 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -585.785453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255286 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.001 local terms energy: -156.565847 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -577.715854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995514 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.001 local terms energy: -152.297922 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -51.583 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: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -572.353950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656432 (E_RNA) where: Base-Base interactions energy: -413.318 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.000 local terms energy: -159.337978 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -48.360 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -571.089677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231172 (E_RNA) where: Base-Base interactions energy: -411.001 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.001 local terms energy: -160.229755 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -495.993086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.993086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.062305 (E_RNA) where: Base-Base interactions energy: -377.629 where: short stacking energy: -136.901 Base-Backbone interact. energy: 0.259 local terms energy: -119.691984 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -508.237591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.237591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.103782 (E_RNA) where: Base-Base interactions energy: -370.659 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.681 local terms energy: -137.763487 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -479.665896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.665896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.351390 (E_RNA) where: Base-Base interactions energy: -350.687 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.001 local terms energy: -133.663828 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 4.685 (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: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -447.802074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.802074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.580632 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -119.546 Base-Backbone interact. energy: -1.282 local terms energy: -121.709348 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -465.438768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.438768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.799389 (E_RNA) where: Base-Base interactions energy: -341.160 where: short stacking energy: -128.545 Base-Backbone interact. energy: 2.136 local terms energy: -134.775847 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -591.602476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.602476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777633 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -161.175 Base-Backbone interact. energy: 0.489 local terms energy: -167.243507 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -594.410805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538138 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.001 local terms energy: -163.989034 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -51.921 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -577.479051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.479051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685930 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.041 local terms energy: -154.793776 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -569.215002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.673244 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.007 local terms energy: -157.942337 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -574.561684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.561684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828447 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.001 local terms energy: -157.198601 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -47.810 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: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -513.889672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.889672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.428047 (E_RNA) where: Base-Base interactions energy: -377.701 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.560 local terms energy: -136.167427 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -508.957987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.957987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.798434 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -140.061 Base-Backbone interact. energy: -0.226 local terms energy: -135.062591 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.575 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -474.499573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.499573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.822082 (E_RNA) where: Base-Base interactions energy: -355.986 where: short stacking energy: -124.607 Base-Backbone interact. energy: -0.038 local terms energy: -121.798920 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 3.323 (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: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -468.111317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.111317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.981204 (E_RNA) where: Base-Base interactions energy: -354.580 where: short stacking energy: -125.246 Base-Backbone interact. energy: 4.260 local terms energy: -120.770570 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -480.235371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.977044 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -128.895 Base-Backbone interact. energy: 2.173 local terms energy: -129.719409 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -595.604598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.604598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.851854 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.002 local terms energy: -164.132455 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -593.863776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985397 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.003 local terms energy: -166.784188 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.952 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -576.021577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491170 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.003 local terms energy: -154.368418 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.426 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -573.586138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040287 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.001 local terms energy: -153.677657 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.285 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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -519.516385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.516385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169936 (E_RNA) where: Base-Base interactions energy: -373.315 where: short stacking energy: -138.379 Base-Backbone interact. energy: -0.518 local terms energy: -146.336502 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -556.351209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.351209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739341 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.831 local terms energy: -144.290145 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -510.114200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.114200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.976522 (E_RNA) where: Base-Base interactions energy: -376.963 where: short stacking energy: -138.710 Base-Backbone interact. energy: -1.077 local terms energy: -137.882794 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -461.050768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.050768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.044690 (E_RNA) where: Base-Base interactions energy: -349.453 where: short stacking energy: -124.450 Base-Backbone interact. energy: -0.411 local terms energy: -117.180621 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 5.994 (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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -487.502129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.502129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.956378 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -134.862 Base-Backbone interact. energy: -1.616 local terms energy: -125.470430 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -429.310779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.310779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.601541 (E_RNA) where: Base-Base interactions energy: -321.866 where: short stacking energy: -111.865 Base-Backbone interact. energy: 1.435 local terms energy: -114.381586 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -589.136418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218018 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.000 local terms energy: -164.308690 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -578.592213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.983985 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.003 local terms energy: -154.747182 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.773 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -585.095600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.328554 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.001 local terms energy: -157.954936 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -49.813 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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -581.885416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045592 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.001 local terms energy: -158.024467 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.440 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: 123 Temperature: 1.100000 Total energy: -524.804557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.676113 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.998 local terms energy: -140.840413 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -37.912 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -556.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222175 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.001 local terms energy: -134.549102 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -517.423323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.423323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.132139 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -141.803 Base-Backbone interact. energy: 3.953 local terms energy: -151.145678 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -499.934797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.934797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.361907 (E_RNA) where: Base-Base interactions energy: -366.249 where: short stacking energy: -134.342 Base-Backbone interact. energy: 1.470 local terms energy: -135.583096 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -41.871 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -459.917086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.917086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.452641 (E_RNA) where: Base-Base interactions energy: -337.520 where: short stacking energy: -124.794 Base-Backbone interact. energy: 1.416 local terms energy: -127.349180 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 3.536 (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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -421.118609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.118609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.624091 (E_RNA) where: Base-Base interactions energy: -309.288 where: short stacking energy: -109.497 Base-Backbone interact. energy: -0.619 local terms energy: -116.183210 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -589.522624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.522624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656243 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.001 local terms energy: -163.198964 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.169 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -586.022496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172990 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.381469 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -571.490084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.490084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574456 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.002 local terms energy: -148.459061 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -577.521819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754799 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.001 local terms energy: -160.397395 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -565.291875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.639720 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.003 local terms energy: -149.195532 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -516.335073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.335073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.051023 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -137.102 Base-Backbone interact. energy: 1.883 local terms energy: -142.454269 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -526.448718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.448718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.982684 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -141.908 Base-Backbone interact. energy: 0.590 local terms energy: -137.260253 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -521.463307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.463307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.023505 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -142.768 Base-Backbone interact. energy: -1.452 local terms energy: -129.902559 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -416.239998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.239998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.532961 (E_RNA) where: Base-Base interactions energy: -314.423 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.240 local terms energy: -105.869781 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 4.293 (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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -472.195615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.195615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224342 (E_RNA) where: Base-Base interactions energy: -354.601 where: short stacking energy: -136.938 Base-Backbone interact. energy: 1.125 local terms energy: -122.748569 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 4.029 (S_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: 125 Temperature: 0.900000 Total energy: -590.022095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.022095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.330857 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.001 local terms energy: -165.734952 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -571.253053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455802 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.042 local terms energy: -144.845642 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -577.118385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552936 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.176 local terms energy: -160.305376 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.437 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -575.542984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954684 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.000 local terms energy: -152.656495 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -574.944772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.944772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.463988 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.001 local terms energy: -159.098041 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.770 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -525.502708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.502708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.001439 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -146.307 Base-Backbone interact. energy: 2.215 local terms energy: -141.557665 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -513.138506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.138506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.641705 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -135.459 Base-Backbone interact. energy: -1.101 local terms energy: -135.411847 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -489.202128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.202128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.094271 (E_RNA) where: Base-Base interactions energy: -372.364 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.383 local terms energy: -119.218033 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -426.247423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.876867 (E_RNA) where: Base-Base interactions energy: -334.256 where: short stacking energy: -120.102 Base-Backbone interact. energy: 0.124 local terms energy: -96.744768 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -469.488437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.488437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.325272 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -129.475 Base-Backbone interact. energy: 4.903 local terms energy: -129.822577 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -592.971193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.971193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223163 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.002 local terms energy: -155.029358 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -586.163946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348824 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.009 local terms energy: -159.736563 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -574.441431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500163 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.002 local terms energy: -156.351176 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -575.229438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423973 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.001 local terms energy: -151.186964 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -52.324 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -519.878926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.878926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.648802 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.901 local terms energy: -140.459052 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -562.790203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210445 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.010 local terms energy: -152.612361 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -514.265094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.265094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.434072 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -141.018 Base-Backbone interact. energy: 1.378 local terms energy: -134.708334 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -493.021410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.021410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.939129 (E_RNA) where: Base-Base interactions energy: -356.651 where: short stacking energy: -128.123 Base-Backbone interact. energy: -0.924 local terms energy: -137.363658 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -39.751 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -480.404245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.404245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.522440 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -131.530 Base-Backbone interact. energy: 5.093 local terms energy: -128.080965 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -434.543978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.543978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.520536 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -104.214 Base-Backbone interact. energy: 2.838 local terms energy: -133.316210 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -591.307050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495749 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.041 local terms energy: -164.719487 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -581.113019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.113019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701130 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.000 local terms energy: -160.161299 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -577.969390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327395 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.005 local terms energy: -160.325832 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -574.902438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.990257 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.004 local terms energy: -154.648829 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -523.434901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.434901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.632657 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -139.762 Base-Backbone interact. energy: 0.025 local terms energy: -138.647471 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -548.759599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.759599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192204 (E_RNA) where: Base-Base interactions energy: -399.951 where: short stacking energy: -149.461 Base-Backbone interact. energy: 0.225 local terms energy: -149.466681 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.819 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -510.539239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.539239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.959219 (E_RNA) where: Base-Base interactions energy: -380.343 where: short stacking energy: -132.081 Base-Backbone interact. energy: 3.633 local terms energy: -136.249221 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 2.420 (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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -493.003960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.003960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.002563 (E_RNA) where: Base-Base interactions energy: -360.913 where: short stacking energy: -133.522 Base-Backbone interact. energy: 0.089 local terms energy: -137.178223 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -473.575338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.575338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.973532 (E_RNA) where: Base-Base interactions energy: -351.721 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.257 local terms energy: -123.100525 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -408.434574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.434574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.372461 (E_RNA) where: Base-Base interactions energy: -299.838 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.512 local terms energy: -118.022220 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -592.637457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.856651 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.003 local terms energy: -164.319134 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -583.435275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819746 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.009 local terms energy: -163.117346 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.491953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.491953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670985 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.000 local terms energy: -155.195724 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -571.802155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.802155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602049 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.010 local terms energy: -162.363876 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -516.484257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.516685 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -141.124 Base-Backbone interact. energy: 1.000 local terms energy: -137.954122 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -551.155003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.155003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.518515 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.009 local terms energy: -151.432777 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -513.822470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.822470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.673832 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -138.526 Base-Backbone interact. energy: 2.308 local terms energy: -144.997531 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -502.081498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.081498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.935576 (E_RNA) where: Base-Base interactions energy: -378.222 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.237 local terms energy: -124.477215 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -39.422 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: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -422.834064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.834064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.108869 (E_RNA) where: Base-Base interactions energy: -303.045 where: short stacking energy: -121.581 Base-Backbone interact. energy: 1.170 local terms energy: -126.234200 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -470.484933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.484933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.816432 (E_RNA) where: Base-Base interactions energy: -351.259 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.743 local terms energy: -120.449884 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -587.262545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460705 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.012 local terms energy: -161.616959 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -583.697794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.025484 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.590 local terms energy: -165.724215 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.649 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -585.626787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.626787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104762 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.002 local terms energy: -165.721060 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -573.842095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.842095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204295 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.000 local terms energy: -161.700306 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -516.403849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.403849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.999536 (E_RNA) where: Base-Base interactions energy: -389.411 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.141 local terms energy: -127.447206 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -39.444 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -563.569373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751286 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.031 local terms energy: -150.919225 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -47.334 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -503.845813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.845813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.576497 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -140.688 Base-Backbone interact. energy: 0.611 local terms energy: -139.564896 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -511.594134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.594134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.151993 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -138.592 Base-Backbone interact. energy: 0.207 local terms energy: -131.719852 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 2.558 (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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -422.239201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.239201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.391885 (E_RNA) where: Base-Base interactions energy: -298.723 where: short stacking energy: -106.783 Base-Backbone interact. energy: 0.844 local terms energy: -127.512864 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -447.255996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.255996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.568156 (E_RNA) where: Base-Base interactions energy: -331.726 where: short stacking energy: -122.503 Base-Backbone interact. energy: 1.138 local terms energy: -123.060725 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -592.805885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.805885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.042457 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -167.467286 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -587.579210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790253 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.239 local terms energy: -167.582953 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.451 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: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -579.937460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537284 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.003 local terms energy: -163.332207 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -574.124176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465004 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.004 local terms energy: -162.184540 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.258852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.258852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.526514 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -165.270 Base-Backbone interact. energy: 0.593 local terms energy: -155.802419 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -506.011947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.011947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.474178 (E_RNA) where: Base-Base interactions energy: -367.557 where: short stacking energy: -135.331 Base-Backbone interact. energy: 1.921 local terms energy: -141.838472 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.462 (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: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -492.781969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.781969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.277636 (E_RNA) where: Base-Base interactions energy: -368.973 where: short stacking energy: -130.849 Base-Backbone interact. energy: 0.117 local terms energy: -126.421271 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -476.003452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.003452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406028 (E_RNA) where: Base-Base interactions energy: -359.839 where: short stacking energy: -132.589 Base-Backbone interact. energy: 3.849 local terms energy: -122.416015 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -483.570854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.570854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.853243 (E_RNA) where: Base-Base interactions energy: -355.974 where: short stacking energy: -119.123 Base-Backbone interact. energy: -1.091 local terms energy: -128.128687 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -409.193480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.193480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.321323 (E_RNA) where: Base-Base interactions energy: -303.471 where: short stacking energy: -108.449 Base-Backbone interact. energy: -2.181 local terms energy: -111.668502 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -593.912529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.912529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.142932 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.294 local terms energy: -164.859951 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -52.094 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -587.068799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.068799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.176062 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.776221 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -575.952232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.364946 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.001 local terms energy: -155.872171 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.702 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -573.006251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.006251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585123 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.005 local terms energy: -153.972570 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -570.268813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.591000 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.019 local terms energy: -151.830868 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -516.776942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.776942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453640 (E_RNA) where: Base-Base interactions energy: -388.357 where: short stacking energy: -146.568 Base-Backbone interact. energy: -1.210 local terms energy: -127.887537 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -40.026 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -515.783939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.783939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.850794 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.626 local terms energy: -138.890605 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -42.249 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -496.127380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.990267 (E_RNA) where: Base-Base interactions energy: -371.575 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.599 local terms energy: -124.815704 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -491.884954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.884954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.963263 (E_RNA) where: Base-Base interactions energy: -357.117 where: short stacking energy: -128.144 Base-Backbone interact. energy: -1.962 local terms energy: -133.883935 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -407.459744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.459744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.087236 (E_RNA) where: Base-Base interactions energy: -294.277 where: short stacking energy: -104.725 Base-Backbone interact. energy: -1.154 local terms energy: -119.838902 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -592.672174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.672174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025252 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.001 local terms energy: -168.948490 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -583.168090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.260659 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.010 local terms energy: -169.340149 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -578.374520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.374520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755339 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -160.064 Base-Backbone interact. energy: 0.452 local terms energy: -164.970750 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.309 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -573.219201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336894 (E_RNA) where: Base-Base interactions energy: -417.129 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.003 local terms energy: -156.204578 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.087 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -520.255799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.255799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.423030 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -149.222 Base-Backbone interact. energy: 2.203 local terms energy: -138.750075 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 2.167 (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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -560.724144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.724144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.162877 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.008 local terms energy: -155.855208 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -490.194411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.194411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.483769 (E_RNA) where: Base-Base interactions energy: -358.472 where: short stacking energy: -126.315 Base-Backbone interact. energy: 1.498 local terms energy: -136.509665 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 3.289 (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: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -496.421680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.421680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651671 (E_RNA) where: Base-Base interactions energy: -355.582 where: short stacking energy: -139.016 Base-Backbone interact. energy: -1.232 local terms energy: -143.838197 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -482.661923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.661923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.727366 (E_RNA) where: Base-Base interactions energy: -358.578 where: short stacking energy: -138.550 Base-Backbone interact. energy: -1.299 local terms energy: -125.850665 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 3.065 (S_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: 132 Temperature: 1.350000 Total energy: -433.713414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.713414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.334412 (E_RNA) where: Base-Base interactions energy: -339.835 where: short stacking energy: -125.662 Base-Backbone interact. energy: -0.056 local terms energy: -104.869202 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -595.490380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.490380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.694688 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.000 local terms energy: -162.937396 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.204 (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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -585.653684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861493 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.001 local terms energy: -160.760106 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -579.917474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.917474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353601 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.026 local terms energy: -165.400848 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -578.263915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.263915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632684 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.000 local terms energy: -161.579498 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -522.357793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.357793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832273 (E_RNA) where: Base-Base interactions energy: -369.557 where: short stacking energy: -134.697 Base-Backbone interact. energy: 3.137 local terms energy: -156.412280 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -556.390121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493629 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.003 local terms energy: -146.946698 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -493.189996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.189996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.593784 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -137.647 Base-Backbone interact. energy: -1.029 local terms energy: -128.129521 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.503 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -484.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220759 (E_RNA) where: Base-Base interactions energy: -343.733 where: short stacking energy: -121.066 Base-Backbone interact. energy: -0.450 local terms energy: -144.034148 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -486.697848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.697848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.599378 (E_RNA) where: Base-Base interactions energy: -345.582 where: short stacking energy: -132.486 Base-Backbone interact. energy: -1.546 local terms energy: -141.471484 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -432.510570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.510570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.104227 (E_RNA) where: Base-Base interactions energy: -318.843 where: short stacking energy: -117.474 Base-Backbone interact. energy: -1.064 local terms energy: -120.227171 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -589.406311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525265 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.001 local terms energy: -163.468389 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -587.264227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436793 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.005 local terms energy: -160.599271 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -579.150616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323492 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.002 local terms energy: -166.026690 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -573.649766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.649766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160289 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.579 local terms energy: -155.174905 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -567.620977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258639 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.002 local terms energy: -152.757217 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.816 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: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -512.082838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.082838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.295374 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -134.052 Base-Backbone interact. energy: 0.647 local terms energy: -136.494574 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -496.692634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.692634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.136026 (E_RNA) where: Base-Base interactions energy: -366.031 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.030 local terms energy: -136.097423 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -481.741038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.741038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.065585 (E_RNA) where: Base-Base interactions energy: -356.637 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.205 local terms energy: -128.224069 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -37.214 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -443.951644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.951644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.831327 (E_RNA) where: Base-Base interactions energy: -317.353 where: short stacking energy: -129.234 Base-Backbone interact. energy: 1.194 local terms energy: -135.233209 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 6.880 (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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -480.958417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.327722 (E_RNA) where: Base-Base interactions energy: -357.008 where: short stacking energy: -131.695 Base-Backbone interact. energy: -1.599 local terms energy: -124.720685 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -589.191979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.191979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361075 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.001 local terms energy: -164.221720 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -589.802508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052219 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.001 local terms energy: -164.362210 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -47.900 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: 135 Temperature: 1.000000 Total energy: -578.262940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519109 (E_RNA) where: Base-Base interactions energy: -419.526 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.002 local terms energy: -158.990894 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -577.252460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.252460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636385 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -161.463 Base-Backbone interact. energy: 0.771 local terms energy: -160.577037 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -571.224252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.613401 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.002 local terms energy: -155.365080 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -516.866031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.866031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.531312 (E_RNA) where: Base-Base interactions energy: -373.084 where: short stacking energy: -136.366 Base-Backbone interact. energy: 0.960 local terms energy: -145.407537 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -503.784864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.200859 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.502 local terms energy: -128.823026 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -492.355517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.355517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.033076 (E_RNA) where: Base-Base interactions energy: -371.824 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.609 local terms energy: -120.600023 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -423.688455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.298937 (E_RNA) where: Base-Base interactions energy: -322.589 where: short stacking energy: -124.921 Base-Backbone interact. energy: 4.678 local terms energy: -108.881151 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -481.892264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.892264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.954605 (E_RNA) where: Base-Base interactions energy: -358.615 where: short stacking energy: -140.720 Base-Backbone interact. energy: 3.597 local terms energy: -129.937117 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -591.120813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222658 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.123 local terms energy: -159.095385 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -590.099963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.099963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205793 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -166.622540 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -584.069916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496506 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.001 local terms energy: -163.530752 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -576.396591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586463 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.042 local terms energy: -151.519128 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.225 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -574.536855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.691694 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -158.436128 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -514.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838236 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -137.682 Base-Backbone interact. energy: 0.047 local terms energy: -140.791049 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -36.141 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -517.230027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.230027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.986721 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -145.383 Base-Backbone interact. energy: 0.417 local terms energy: -141.209580 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -501.623131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.623131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.556858 (E_RNA) where: Base-Base interactions energy: -373.615 where: short stacking energy: -140.411 Base-Backbone interact. energy: 0.338 local terms energy: -129.280134 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -493.885860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.542271 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -142.729 Base-Backbone interact. energy: 1.225 local terms energy: -127.149645 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -405.238256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.238256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.824766 (E_RNA) where: Base-Base interactions energy: -313.666 where: short stacking energy: -109.184 Base-Backbone interact. energy: 7.839 local terms energy: -104.404572 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -589.586276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787687 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.240 local terms energy: -159.829499 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.214 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -591.020525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.020525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.217622 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.002 local terms energy: -166.819769 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -578.144256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.144256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406108 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -152.918683 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.917 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -576.353251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.353251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754400 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.000 local terms energy: -163.624120 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -571.606879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.606879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.966044 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.001 local terms energy: -155.712865 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -527.809954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.809954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.430999 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -145.485 Base-Backbone interact. energy: 1.700 local terms energy: -146.238499 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -496.849415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.849415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.654974 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -147.354 Base-Backbone interact. energy: 1.585 local terms energy: -133.272179 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -38.428 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: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -490.575512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.575512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.729233 (E_RNA) where: Base-Base interactions energy: -362.310 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.605 local terms energy: -129.814493 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -490.821561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.821561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.477505 (E_RNA) where: Base-Base interactions energy: -357.614 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.260 local terms energy: -133.602757 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -385.870872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.870872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.066020 (E_RNA) where: Base-Base interactions energy: -277.273 where: short stacking energy: -101.691 Base-Backbone interact. energy: 0.087 local terms energy: -117.879605 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -594.886438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060863 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.042 local terms energy: -163.250476 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.930 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -573.898500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.898500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.957008 (E_RNA) where: Base-Base interactions energy: -414.546 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.005 local terms energy: -159.406138 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -575.353884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523590 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.157 local terms energy: -154.668455 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -566.247824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.504025 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.004 local terms energy: -158.934346 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -577.235507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804283 (E_RNA) where: Base-Base interactions energy: -419.601 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.009 local terms energy: -158.193837 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -49.792 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -520.109790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.109790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851072 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -143.916 Base-Backbone interact. energy: 2.610 local terms energy: -130.775773 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -501.176313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.176313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.095788 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -139.396 Base-Backbone interact. energy: 0.326 local terms energy: -128.485638 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -490.703567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.703567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.261361 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -135.894 Base-Backbone interact. energy: 0.597 local terms energy: -122.827907 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 2.558 (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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -484.166405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.166405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.918403 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.048 local terms energy: -131.197046 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -38.065 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: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -389.951768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.951768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.118053 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -110.576 Base-Backbone interact. energy: 0.257 local terms energy: -104.439834 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -583.686415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.112159 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.001 local terms energy: -156.867683 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -589.338883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734811 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.003 local terms energy: -162.416860 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.801 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -571.787268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914240 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.052 local terms energy: -162.247249 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.929 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -573.930457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177468 (E_RNA) where: Base-Base interactions energy: -414.917 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.003 local terms energy: -159.257368 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.560 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -572.274730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.274730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.578106 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -157.619 Base-Backbone interact. energy: 0.687 local terms energy: -157.356000 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -508.099819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.099819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.937702 (E_RNA) where: Base-Base interactions energy: -375.539 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.967 local terms energy: -133.432279 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -501.491693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.155579 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -143.336 Base-Backbone interact. energy: 0.809 local terms energy: -121.604225 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -35.728 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -497.076807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.076807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.939180 (E_RNA) where: Base-Base interactions energy: -370.737 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.488 local terms energy: -126.713804 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -35.463 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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -479.094699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.094699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.357472 (E_RNA) where: Base-Base interactions energy: -347.035 where: short stacking energy: -126.983 Base-Backbone interact. energy: -1.355 local terms energy: -135.967127 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 5.263 (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: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -392.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.697204 (E_RNA) where: Base-Base interactions energy: -291.803 where: short stacking energy: -109.287 Base-Backbone interact. energy: 0.614 local terms energy: -109.914900 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -586.715444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064186 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.002 local terms energy: -161.341868 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -583.313305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384943 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.001 local terms energy: -157.813000 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -572.012197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381763 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.042 local terms energy: -158.624679 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -571.048725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.362947 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.026 local terms energy: -151.524976 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.079 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -566.132747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747127 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.052 local terms energy: -158.872232 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -517.085369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.085369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.026224 (E_RNA) where: Base-Base interactions energy: -381.283 where: short stacking energy: -138.537 Base-Backbone interact. energy: 0.085 local terms energy: -137.828080 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 1.941 (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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -505.674277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.674277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951862 (E_RNA) where: Base-Base interactions energy: -371.366 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.436 local terms energy: -137.149650 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -39.175 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -482.890549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.890549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.308604 (E_RNA) where: Base-Base interactions energy: -367.456 where: short stacking energy: -130.582 Base-Backbone interact. energy: 0.368 local terms energy: -122.220881 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 6.418 (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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -476.462820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.462820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.530764 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.540 local terms energy: -116.698411 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -38.686 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -380.760346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.443282 (E_RNA) where: Base-Base interactions energy: -270.205 where: short stacking energy: -96.866 Base-Backbone interact. energy: -0.676 local terms energy: -117.762730 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -590.194067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458794 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.000 local terms energy: -160.549515 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.388 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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -581.036947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.454485 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.002 local terms energy: -156.856649 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -47.692 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -570.831505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.831505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454282 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.003 local terms energy: -152.121069 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -568.034058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.034058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.269824 (E_RNA) where: Base-Base interactions energy: -413.786 where: short stacking energy: -158.770 Base-Backbone interact. energy: 2.269 local terms energy: -156.752252 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -557.194918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.194918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963315 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.001 local terms energy: -156.317563 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -510.852956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.432111 (E_RNA) where: Base-Base interactions energy: -373.736 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.796 local terms energy: -136.900136 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -38.020 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: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -504.075953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.075953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.121731 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.547 local terms energy: -138.719124 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 5.046 (S_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: 141 Temperature: 1.250000 Total energy: -495.691667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.691667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.859126 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -131.328 Base-Backbone interact. energy: -0.465 local terms energy: -134.447572 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -486.424188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.424188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.369835 (E_RNA) where: Base-Base interactions energy: -359.038 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.285 local terms energy: -131.046996 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 3.946 (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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -405.237446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.237446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.051894 (E_RNA) where: Base-Base interactions energy: -295.566 where: short stacking energy: -122.170 Base-Backbone interact. energy: 6.055 local terms energy: -120.541253 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -597.515191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899578 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.009 local terms energy: -172.072002 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.819 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: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -581.953660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380621 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.020120 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.830 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: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -580.134968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.134968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422651 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.002 local terms energy: -167.395517 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.320 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -575.928179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054771 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.000 local terms energy: -150.948955 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -556.960568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.960568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421670 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.008 local terms energy: -159.234971 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.352 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: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -512.900682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.900682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.546044 (E_RNA) where: Base-Base interactions energy: -381.295 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.422 local terms energy: -131.828711 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -40.168 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -493.917921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.917921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.081201 (E_RNA) where: Base-Base interactions energy: -367.583 where: short stacking energy: -133.420 Base-Backbone interact. energy: 3.897 local terms energy: -132.822251 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -480.860736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.860736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.773160 (E_RNA) where: Base-Base interactions energy: -357.588 where: short stacking energy: -130.988 Base-Backbone interact. energy: 0.101 local terms energy: -127.286210 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -474.857239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.190571 (E_RNA) where: Base-Base interactions energy: -352.518 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.054 local terms energy: -126.618820 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 4.333 (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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -411.925232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.925232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.397183 (E_RNA) where: Base-Base interactions energy: -310.676 where: short stacking energy: -114.098 Base-Backbone interact. energy: 4.651 local terms energy: -114.371588 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -593.572414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657503 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.124 local terms energy: -165.091176 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -584.535604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.535604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.982380 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.042 local terms energy: -164.977701 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -579.032470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.234907 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -160.971 Base-Backbone interact. energy: 1.187 local terms energy: -155.244407 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -558.696586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260713 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.035 local terms energy: -152.224961 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -46.655 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -569.825293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.825293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.526606 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.004 local terms energy: -149.322334 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -495.580273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.580273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.660322 (E_RNA) where: Base-Base interactions energy: -362.093 where: short stacking energy: -137.175 Base-Backbone interact. energy: 0.461 local terms energy: -137.406801 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -513.890093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.890093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.374878 (E_RNA) where: Base-Base interactions energy: -377.641 where: short stacking energy: -147.073 Base-Backbone interact. energy: 1.554 local terms energy: -138.287783 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -37.991 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -494.388664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.388664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108832 (E_RNA) where: Base-Base interactions energy: -354.762 where: short stacking energy: -127.970 Base-Backbone interact. energy: -1.086 local terms energy: -139.261461 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -37.093 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: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -485.407962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.634399 (E_RNA) where: Base-Base interactions energy: -349.158 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.422 local terms energy: -141.054811 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -409.683018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.683018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.668049 (E_RNA) where: Base-Base interactions energy: -309.171 where: short stacking energy: -117.605 Base-Backbone interact. energy: 1.064 local terms energy: -112.561100 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 10.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -592.007426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.361629 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.006 local terms energy: -167.637949 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -580.541493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.656348 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.003 local terms energy: -160.102024 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.662 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -577.503269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.503269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801516 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.280 local terms energy: -165.359598 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -573.548870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681103 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.001 local terms energy: -150.325820 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -571.511349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.511349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739622 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.001 local terms energy: -160.458922 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -516.001182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.001182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.647937 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -138.072 Base-Backbone interact. energy: 0.112 local terms energy: -130.185859 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -490.067517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.067517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551733 (E_RNA) where: Base-Base interactions energy: -365.004 where: short stacking energy: -131.350 Base-Backbone interact. energy: -0.232 local terms energy: -126.316318 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -40.958 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -492.383856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.383856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.968130 (E_RNA) where: Base-Base interactions energy: -357.560 where: short stacking energy: -137.564 Base-Backbone interact. energy: 0.134 local terms energy: -139.542372 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 4.584 (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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -478.064253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.064253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.622841 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -125.712 Base-Backbone interact. energy: 0.239 local terms energy: -135.816795 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 3.559 (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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -410.493230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.493230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.907718 (E_RNA) where: Base-Base interactions energy: -304.666 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.428 local terms energy: -107.813723 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -596.985452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825246 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.000 local terms energy: -164.516117 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.699 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -586.302241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.302241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655165 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.239 local terms energy: -155.195770 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -588.947099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.947099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.164629 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.001 local terms energy: -164.413640 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -578.468086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916462 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.041 local terms energy: -170.598670 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -575.168679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193535 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.001 local terms energy: -150.294561 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -515.778271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.778271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.235398 (E_RNA) where: Base-Base interactions energy: -383.999 where: short stacking energy: -142.462 Base-Backbone interact. energy: 3.267 local terms energy: -135.502498 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -505.441672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839270 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.145 local terms energy: -126.913419 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -36.312 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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -488.346903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.346903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.208888 (E_RNA) where: Base-Base interactions energy: -365.087 where: short stacking energy: -137.302 Base-Backbone interact. energy: 2.461 local terms energy: -128.583646 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -491.103277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.103277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503424 (E_RNA) where: Base-Base interactions energy: -355.984 where: short stacking energy: -129.502 Base-Backbone interact. energy: 0.326 local terms energy: -139.845429 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -384.465611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.465611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.602662 (E_RNA) where: Base-Base interactions energy: -288.518 where: short stacking energy: -103.980 Base-Backbone interact. energy: 0.385 local terms energy: -105.469546 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -589.114602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.164434 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.002 local terms energy: -167.003494 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -589.227528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.227528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515502 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.003 local terms energy: -161.583633 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -588.525064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669556 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.000 local terms energy: -163.410958 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -582.008693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.008693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301621 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.157 local terms energy: -158.846167 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -515.594944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.594944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.275011 (E_RNA) where: Base-Base interactions energy: -365.977 where: short stacking energy: -137.266 Base-Backbone interact. energy: -0.341 local terms energy: -150.956491 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -554.257879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837506 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.001 local terms energy: -148.595622 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.246 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -485.787833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.787833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.474654 (E_RNA) where: Base-Base interactions energy: -351.002 where: short stacking energy: -130.628 Base-Backbone interact. energy: -0.724 local terms energy: -137.748982 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -500.170899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.288455 (E_RNA) where: Base-Base interactions energy: -378.665 where: short stacking energy: -146.662 Base-Backbone interact. energy: 0.125 local terms energy: -122.747892 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -496.273393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.334894 (E_RNA) where: Base-Base interactions energy: -367.298 where: short stacking energy: -142.248 Base-Backbone interact. energy: -0.956 local terms energy: -132.081286 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -365.150907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.150907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.526177 (E_RNA) where: Base-Base interactions energy: -263.611 where: short stacking energy: -94.549 Base-Backbone interact. energy: 0.094 local terms energy: -109.009859 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -592.692387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045045 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.000 local terms energy: -169.004178 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -582.215613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.215613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042584 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.159 local terms energy: -158.610057 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.827 (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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -580.193218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.193218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461070 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.001 local terms energy: -158.796222 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.642 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: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -565.212523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562029 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.004 local terms energy: -161.228092 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.212 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -513.557477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.557477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.352727 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -136.546 Base-Backbone interact. energy: 2.337 local terms energy: -146.799177 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -552.123109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.123109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307490 (E_RNA) where: Base-Base interactions energy: -403.402 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.005 local terms energy: -149.900632 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -52.616 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -491.436443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.436443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.134515 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.196 local terms energy: -138.770127 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -485.417746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.417746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328432 (E_RNA) where: Base-Base interactions energy: -361.581 where: short stacking energy: -136.211 Base-Backbone interact. energy: 0.278 local terms energy: -129.025420 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -481.500205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.500205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.503444 (E_RNA) where: Base-Base interactions energy: -348.578 where: short stacking energy: -128.484 Base-Backbone interact. energy: -0.584 local terms energy: -135.341532 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 3.003 (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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -378.812308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.812308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.282976 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -98.222 Base-Backbone interact. energy: 0.024 local terms energy: -122.438872 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -591.026747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.252551 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.001 local terms energy: -160.365478 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -575.717445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.717445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.886457 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.001 local terms energy: -156.429341 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -587.182741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.260411 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.004 local terms energy: -160.670361 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.897 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -576.750383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150392 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -161.617 Base-Backbone interact. energy: 0.270 local terms energy: -160.539955 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.104 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -570.367475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024037 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.005 local terms energy: -156.475177 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -52.646 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: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -513.266469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.266469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.041763 (E_RNA) where: Base-Base interactions energy: -377.939 where: short stacking energy: -140.475 Base-Backbone interact. energy: 1.100 local terms energy: -138.202671 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -499.859711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.859711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.071128 (E_RNA) where: Base-Base interactions energy: -364.338 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.310 local terms energy: -136.423452 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -37.943 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: 148 Temperature: 1.250000 Total energy: -491.343271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.343271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450519 (E_RNA) where: Base-Base interactions energy: -352.963 where: short stacking energy: -132.631 Base-Backbone interact. energy: -0.545 local terms energy: -144.975059 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -482.098247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.098247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.968412 (E_RNA) where: Base-Base interactions energy: -361.146 where: short stacking energy: -130.755 Base-Backbone interact. energy: 1.432 local terms energy: -123.253946 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -390.036031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.036031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.937036 (E_RNA) where: Base-Base interactions energy: -289.368 where: short stacking energy: -102.704 Base-Backbone interact. energy: 2.828 local terms energy: -108.397317 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -591.132109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.474739 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.001 local terms energy: -161.783275 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.078 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -581.330794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945121 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.047 local terms energy: -160.486099 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -577.225916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504858 (E_RNA) where: Base-Base interactions energy: -432.332 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.126 local terms energy: -145.046958 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -567.600692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.530598 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.233 local terms energy: -155.911228 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.781 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.667878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.667878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229461 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.042 local terms energy: -164.687666 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -516.117018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.117018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.564567 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.164 local terms energy: -140.406340 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -519.111435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.111435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.745839 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -141.656 Base-Backbone interact. energy: 2.299 local terms energy: -143.808489 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -504.747401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.747401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.322768 (E_RNA) where: Base-Base interactions energy: -373.639 where: short stacking energy: -140.442 Base-Backbone interact. energy: 1.211 local terms energy: -132.894650 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -37.836 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -475.639369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.639369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.515058 (E_RNA) where: Base-Base interactions energy: -354.110 where: short stacking energy: -134.858 Base-Backbone interact. energy: 4.193 local terms energy: -129.598157 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -412.162274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.162274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.243359 (E_RNA) where: Base-Base interactions energy: -295.700 where: short stacking energy: -102.686 Base-Backbone interact. energy: -0.114 local terms energy: -121.429316 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -586.782015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.782015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.143687 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.012 local terms energy: -160.687951 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.255 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -586.083940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714966 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.042 local terms energy: -162.232660 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.575 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: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -580.601258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.601258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.231545 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.004 local terms energy: -160.413965 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -50.719 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -575.358029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.358029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621860 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.000 local terms energy: -149.747910 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.258 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -572.961760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.216755 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.002 local terms energy: -163.340160 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -513.422211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.422211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.005852 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -131.635 Base-Backbone interact. energy: 0.395 local terms energy: -141.206339 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -509.449074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.449074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938934 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -137.356 Base-Backbone interact. energy: 0.296 local terms energy: -138.508785 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -488.720699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.720699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.156600 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -137.042 Base-Backbone interact. energy: 0.108 local terms energy: -127.873398 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -480.208247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.208247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.491694 (E_RNA) where: Base-Base interactions energy: -352.080 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.663 local terms energy: -128.747936 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 1.283 (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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -387.726997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.726997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.145902 (E_RNA) where: Base-Base interactions energy: -289.388 where: short stacking energy: -102.633 Base-Backbone interact. energy: 2.773 local terms energy: -104.531178 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 3.419 (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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -595.953259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209096 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.002 local terms energy: -163.879054 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.563 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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -586.424790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.810287 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.243 local terms energy: -167.840900 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -582.908240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.908240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402861 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.334 local terms energy: -163.082497 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.067 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -575.420484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662029 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.123 local terms energy: -152.565676 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -573.813134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.147453 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.003 local terms energy: -163.325733 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -49.231 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: 151 Temperature: 1.150000 Total energy: -523.938829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.938829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.082926 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -142.580 Base-Backbone interact. energy: 6.402 local terms energy: -137.008801 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -520.616155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.616155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930040 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.440 local terms energy: -140.482447 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -36.097 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: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -494.482299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.979486 (E_RNA) where: Base-Base interactions energy: -367.032 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.239 local terms energy: -128.708399 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -477.545102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.545102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.394344 (E_RNA) where: Base-Base interactions energy: -347.195 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.589 local terms energy: -135.856992 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -379.210916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.210916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.595718 (E_RNA) where: Base-Base interactions energy: -280.122 where: short stacking energy: -90.385 Base-Backbone interact. energy: 0.304 local terms energy: -105.777642 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 6.385 (S_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: 152 Temperature: 0.900000 Total energy: -592.289339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.289339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464989 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.122 local terms energy: -165.489933 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.236 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -588.941462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423034 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.167 local terms energy: -163.104977 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -52.055 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -591.684421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.941564 (E_RNA) where: Base-Base interactions energy: -425.802 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.122 local terms energy: -166.053204 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -26.500 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: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -573.746885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.746885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129417 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.175 local terms energy: -157.294097 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.360 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -521.472562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.472562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.337429 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -142.046 Base-Backbone interact. energy: -1.246 local terms energy: -145.537905 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -39.269 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -554.940112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.940112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.678164 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.045 local terms energy: -147.213924 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -514.224418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.224418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.614185 (E_RNA) where: Base-Base interactions energy: -373.497 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.335 local terms energy: -140.781533 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -36.895 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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -497.182938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.182938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.816838 (E_RNA) where: Base-Base interactions energy: -356.079 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.189 local terms energy: -145.548606 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -492.399855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.399855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.550849 (E_RNA) where: Base-Base interactions energy: -368.273 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.227 local terms energy: -125.548902 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -397.712293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.712293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.110892 (E_RNA) where: Base-Base interactions energy: -294.192 where: short stacking energy: -100.131 Base-Backbone interact. energy: -0.319 local terms energy: -106.599941 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -590.747298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751307 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.480 local terms energy: -165.004872 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -588.709506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053574 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.010 local terms energy: -170.060316 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -579.914490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239983 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.002 local terms energy: -166.514843 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -576.251272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550587 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.001 local terms energy: -154.947116 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -534.778811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.778811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.745505 (E_RNA) where: Base-Base interactions energy: -384.167 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.468 local terms energy: -151.110823 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -38.677 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: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -520.988389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.988389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.711377 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.688 local terms energy: -131.618235 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -36.106 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -548.677378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.677378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361713 (E_RNA) where: Base-Base interactions energy: -415.609 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.001 local terms energy: -135.782717 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -489.141580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.141580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.625444 (E_RNA) where: Base-Base interactions energy: -347.541 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.584 local terms energy: -142.500159 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -492.586404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.586404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.275999 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.445 local terms energy: -129.257595 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 3.690 (S_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: 153 Temperature: 1.350000 Total energy: -399.907945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.907945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.657714 (E_RNA) where: Base-Base interactions energy: -306.118 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.487 local terms energy: -97.052312 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 3.750 (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: 154 Temperature: 0.900000 Total energy: -594.847236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.847236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041866 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.001 local terms energy: -168.262880 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -581.833422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009328 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.003 local terms energy: -163.895463 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -578.729999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.729999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912043 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.001 local terms energy: -155.845575 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.798 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -587.745202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007757 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.042 local terms energy: -162.523945 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -518.933339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.933339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574093 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.721 local terms energy: -134.144163 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -515.043802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.043802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597534 (E_RNA) where: Base-Base interactions energy: -387.062 where: short stacking energy: -138.188 Base-Backbone interact. energy: 1.685 local terms energy: -130.221274 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -553.184850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.184850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436383 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.001 local terms energy: -142.625082 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -46.343 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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -488.558600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.558600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.856413 (E_RNA) where: Base-Base interactions energy: -355.357 where: short stacking energy: -132.856 Base-Backbone interact. energy: -1.366 local terms energy: -134.133259 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -493.836119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.727251 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.513 local terms energy: -127.893184 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -371.059657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.059657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.246165 (E_RNA) where: Base-Base interactions energy: -280.400 where: short stacking energy: -98.921 Base-Backbone interact. energy: 2.221 local terms energy: -99.845810 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -590.569669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676890 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -164.736603 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -51.255 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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -593.729817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889875 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.003 local terms energy: -165.312306 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.425 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: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -579.904595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999262 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.000 local terms energy: -163.379883 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -570.794494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102497 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.000 local terms energy: -157.764500 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.297 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -521.801529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.801529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.116666 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -138.831 Base-Backbone interact. energy: -1.005 local terms energy: -133.956454 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -37.419 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -563.498731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.143169 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.001 local terms energy: -152.790671 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -502.133887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.133887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.231699 (E_RNA) where: Base-Base interactions energy: -375.333 where: short stacking energy: -141.968 Base-Backbone interact. energy: 0.741 local terms energy: -128.639234 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.663 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -487.671299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.671299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.223622 (E_RNA) where: Base-Base interactions energy: -369.030 where: short stacking energy: -129.253 Base-Backbone interact. energy: -0.364 local terms energy: -118.829833 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -482.807982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.906586 (E_RNA) where: Base-Base interactions energy: -350.579 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.176 local terms energy: -133.152206 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -345.395336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.395336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.272278 (E_RNA) where: Base-Base interactions energy: -260.313 where: short stacking energy: -102.537 Base-Backbone interact. energy: 0.571 local terms energy: -102.239008 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 15.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -593.342433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671083 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.314 local terms energy: -166.593907 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -589.271046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.271046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.567018 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.043 local terms energy: -163.920772 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -574.517079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887127 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.002 local terms energy: -157.861804 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -566.643579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.643579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969136 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.004 local terms energy: -149.480542 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -567.186751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.186751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539031 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.002 local terms energy: -144.720809 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -513.117874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.117874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.716660 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -138.805 Base-Backbone interact. energy: -1.892 local terms energy: -137.718953 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.840 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -486.916540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.916540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.194945 (E_RNA) where: Base-Base interactions energy: -360.074 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.128 local terms energy: -132.606423 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -492.201211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.201211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.864931 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.704 local terms energy: -109.584366 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -38.778 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -474.074687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.074687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.431052 (E_RNA) where: Base-Base interactions energy: -363.782 where: short stacking energy: -136.861 Base-Backbone interact. energy: -1.317 local terms energy: -112.332221 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 3.356 (S_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: 156 Temperature: 1.350000 Total energy: -369.333102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.333102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.231654 (E_RNA) where: Base-Base interactions energy: -272.221 where: short stacking energy: -96.259 Base-Backbone interact. energy: -0.223 local terms energy: -103.787775 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 6.899 (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: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -591.292115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.292115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594285 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.008 local terms energy: -167.407794 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.852 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -581.264476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.264476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794476 (E_RNA) where: Base-Base interactions energy: -427.678 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.314 local terms energy: -153.801885 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -50.044 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -581.797168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.797168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.333324 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.021 local terms energy: -157.503793 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -571.159697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.159697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176438 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.000 local terms energy: -150.310631 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -560.445775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306823 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.003 local terms energy: -150.439375 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -515.629539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.629539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.026583 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.497 local terms energy: -134.013675 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -496.872344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.872344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.816966 (E_RNA) where: Base-Base interactions energy: -368.605 where: short stacking energy: -138.277 Base-Backbone interact. energy: -0.144 local terms energy: -130.143422 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -478.408160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.408160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.093146 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.305 local terms energy: -136.633310 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 2.685 (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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -505.764032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.764032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.673399 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -139.840 Base-Backbone interact. energy: 1.107 local terms energy: -133.892693 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 1.909 (S_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: 157 Temperature: 1.350000 Total energy: -415.352759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.352759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.542628 (E_RNA) where: Base-Base interactions energy: -310.607 where: short stacking energy: -115.621 Base-Backbone interact. energy: -1.198 local terms energy: -109.738091 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 6.190 (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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -582.207198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246890 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.001 local terms energy: -153.408849 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.570 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: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -587.645171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311493 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.002 local terms energy: -168.740962 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -580.785937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980764 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.006 local terms energy: -161.150864 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -570.353210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.353210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495973 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.016 local terms energy: -153.059008 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -556.071321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.071321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.254379 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.003 local terms energy: -139.095772 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -521.869709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.831215 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.085 local terms energy: -137.796461 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -500.814028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.431967 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -139.336 Base-Backbone interact. energy: 3.601 local terms energy: -125.046355 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -478.685456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.685456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.606652 (E_RNA) where: Base-Base interactions energy: -350.447 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.402 local terms energy: -132.757628 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -491.568108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.568108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.155542 (E_RNA) where: Base-Base interactions energy: -371.059 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.177 local terms energy: -120.919457 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -35.185 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -424.646436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.646436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.518746 (E_RNA) where: Base-Base interactions energy: -324.623 where: short stacking energy: -117.045 Base-Backbone interact. energy: 0.877 local terms energy: -103.772519 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -589.332737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.332737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361825 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.211 local terms energy: -159.887916 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -587.055407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130279 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -163.741 Base-Backbone interact. energy: 0.415 local terms energy: -158.907677 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -579.193964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839765 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.007 local terms energy: -161.572580 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -570.899255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.899255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331165 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.002 local terms energy: -158.111428 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.399 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -563.896718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001275 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.005 local terms energy: -154.032412 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -50.118 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -513.122193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.122193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773999 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.004 local terms energy: -133.779140 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -518.216429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.216429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.938646 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -148.790 Base-Backbone interact. energy: 1.086 local terms energy: -136.018789 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 1.722 (S_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: 159 Temperature: 1.250000 Total energy: -506.175030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.175030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.381310 (E_RNA) where: Base-Base interactions energy: -369.684 where: short stacking energy: -136.626 Base-Backbone interact. energy: 2.310 local terms energy: -145.007260 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 6.206 (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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -466.215919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.215919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.504305 (E_RNA) where: Base-Base interactions energy: -343.099 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.279 local terms energy: -128.127120 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -36.076 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -444.173483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.173483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.505645 (E_RNA) where: Base-Base interactions energy: -345.293 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.634 local terms energy: -104.578492 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -595.021928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.021928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.145037 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.588 local terms energy: -160.249923 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -588.338017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656767 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.002 local terms energy: -166.365160 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -578.336833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.336833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566241 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.381 local terms energy: -158.592624 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -52.815 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -570.016067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265030 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.010 local terms energy: -156.242439 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -49.261 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -565.598451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.598451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.942903 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.001 local terms energy: -156.315930 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -520.758144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.758144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.322079 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -146.519 Base-Backbone interact. energy: 1.969 local terms energy: -136.747144 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -39.299 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -502.535267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.535267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.069486 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -138.244 Base-Backbone interact. energy: 0.597 local terms energy: -133.950526 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -511.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.967721 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -138.788 Base-Backbone interact. energy: 1.968 local terms energy: -132.390764 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -466.764126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.764126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.214966 (E_RNA) where: Base-Base interactions energy: -342.034 where: short stacking energy: -126.809 Base-Backbone interact. energy: 0.914 local terms energy: -132.095799 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 6.451 (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: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -466.991161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.991161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.019664 (E_RNA) where: Base-Base interactions energy: -342.982 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.675 local terms energy: -126.532710 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -592.453844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.585640 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.000 local terms energy: -163.891895 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -50.878 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -591.279851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636917 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.000 local terms energy: -171.141141 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -572.550644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.550644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.681035 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.001 local terms energy: -152.897484 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -571.188410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.188410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314425 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.002 local terms energy: -150.057504 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.018 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -560.984459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.984459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.265102 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.003 local terms energy: -143.981199 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.752 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -512.822935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.822935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529686 (E_RNA) where: Base-Base interactions energy: -383.700 where: short stacking energy: -143.526 Base-Backbone interact. energy: 3.404 local terms energy: -133.233914 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -498.712511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.712511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.526754 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.657 local terms energy: -138.626291 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 2.814 (S_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: 161 Temperature: 1.250000 Total energy: -488.259821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.259821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.392930 (E_RNA) where: Base-Base interactions energy: -365.091 where: short stacking energy: -133.551 Base-Backbone interact. energy: -0.225 local terms energy: -124.076976 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -38.648 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: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -496.786802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.786802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.102157 (E_RNA) where: Base-Base interactions energy: -361.392 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.386 local terms energy: -139.324479 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -447.462059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.462059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.829575 (E_RNA) where: Base-Base interactions energy: -328.160 where: short stacking energy: -120.297 Base-Backbone interact. energy: 2.925 local terms energy: -126.594890 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 4.368 (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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -596.696454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.839810 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.280 local terms energy: -160.842207 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -580.526149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.935110 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.000 local terms energy: -162.394202 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.079 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -575.437523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.437523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.466474 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.156 local terms energy: -158.885241 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.029 (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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -567.190497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479568 (E_RNA) where: Base-Base interactions energy: -421.980 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.006 local terms energy: -145.493526 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.692 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -567.565810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.223125 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.000 local terms energy: -163.113550 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.016 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: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -515.212284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.212284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.925664 (E_RNA) where: Base-Base interactions energy: -380.286 where: short stacking energy: -136.610 Base-Backbone interact. energy: 0.105 local terms energy: -135.745351 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -495.599278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.599278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.088730 (E_RNA) where: Base-Base interactions energy: -380.186 where: short stacking energy: -141.333 Base-Backbone interact. energy: 2.856 local terms energy: -119.759001 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -37.095 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -484.719322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.719322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.599317 (E_RNA) where: Base-Base interactions energy: -353.900 where: short stacking energy: -119.685 Base-Backbone interact. energy: 0.416 local terms energy: -132.115159 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -446.826162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.826162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.346696 (E_RNA) where: Base-Base interactions energy: -327.918 where: short stacking energy: -124.132 Base-Backbone interact. energy: 0.326 local terms energy: -124.088162 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -495.177288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.177288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.003991 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -132.910 Base-Backbone interact. energy: 0.298 local terms energy: -125.180115 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -38.757 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: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -582.821947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.821947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.937876 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.002 local terms energy: -159.802980 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -583.909100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113236 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.001 local terms energy: -160.287973 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -50.442 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -574.603739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.603739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.674839 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.239 local terms energy: -159.846742 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -563.166083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.512460 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.003 local terms energy: -152.317465 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -557.398609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.398609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107987 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.005 local terms energy: -143.499254 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -518.690031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.690031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839084 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.290 local terms energy: -130.422210 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -500.451561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.451561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.199828 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -131.495 Base-Backbone interact. energy: 0.413 local terms energy: -137.506457 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -491.615274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.615274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.335751 (E_RNA) where: Base-Base interactions energy: -361.627 where: short stacking energy: -134.848 Base-Backbone interact. energy: 0.553 local terms energy: -133.262025 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -460.129182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.129182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.528351 (E_RNA) where: Base-Base interactions energy: -332.711 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.463 local terms energy: -134.354980 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -481.237232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.237232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.837129 (E_RNA) where: Base-Base interactions energy: -359.593 where: short stacking energy: -129.358 Base-Backbone interact. energy: -0.133 local terms energy: -123.111571 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 1.600 (S_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: 164 Temperature: 0.900000 Total energy: -593.346667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.776411 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.575 local terms energy: -167.757147 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -584.361804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.361804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457533 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.046 local terms energy: -160.444387 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -49.772 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -578.132649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294388 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.001 local terms energy: -156.788333 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -569.186443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.619806 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.401934 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -576.488546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.886073 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.123 local terms energy: -157.992546 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -521.218966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.218966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.624869 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -139.467 Base-Backbone interact. energy: 1.331 local terms energy: -127.169104 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -38.895 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -519.723556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.723556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.992329 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.397 local terms energy: -135.582336 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -470.725967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.725967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.516911 (E_RNA) where: Base-Base interactions energy: -338.827 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.223 local terms energy: -132.466538 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -464.749147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.749147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.305142 (E_RNA) where: Base-Base interactions energy: -344.187 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.295 local terms energy: -124.823287 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -469.321608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.321608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.939924 (E_RNA) where: Base-Base interactions energy: -350.863 where: short stacking energy: -125.056 Base-Backbone interact. energy: 0.544 local terms energy: -120.620870 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -595.068655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.068655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197202 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.000 local terms energy: -165.146726 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -47.630 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -588.667942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.667942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764681 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.000 local terms energy: -164.858788 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -589.981594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258002 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.001 local terms energy: -155.860933 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.639 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -564.143978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568039 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.042 local terms energy: -161.288058 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.424 (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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -562.938861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099092 (E_RNA) where: Base-Base interactions energy: -418.851 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.001 local terms energy: -144.246539 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -520.070516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.070516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.383176 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -142.462 Base-Backbone interact. energy: 1.362 local terms energy: -142.702173 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -41.740 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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -517.315286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.220294 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.707 local terms energy: -128.418545 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -493.862445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.862445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.583404 (E_RNA) where: Base-Base interactions energy: -364.152 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.762 local terms energy: -129.885364 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -483.192367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.192367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.181045 (E_RNA) where: Base-Base interactions energy: -365.418 where: short stacking energy: -134.240 Base-Backbone interact. energy: 3.775 local terms energy: -123.537894 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 1.989 (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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -491.906117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.906117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.950091 (E_RNA) where: Base-Base interactions energy: -353.239 where: short stacking energy: -132.953 Base-Backbone interact. energy: -1.343 local terms energy: -138.368193 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -585.632681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.716543 (E_RNA) where: Base-Base interactions energy: -422.266 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.002 local terms energy: -163.448030 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -51.286 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -584.198875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616118 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.002 local terms energy: -168.186519 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -583.717496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892202 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.002 local terms energy: -165.564877 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -577.822162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110467 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.002 local terms energy: -160.118809 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.953 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: 166 Temperature: 1.100000 Total energy: -564.512258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280789 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.000 local terms energy: -152.654666 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -52.114 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -528.472153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.472153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760211 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -147.289 Base-Backbone interact. energy: 1.463 local terms energy: -138.321806 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -490.737944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.737944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097344 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -126.495 Base-Backbone interact. energy: 0.252 local terms energy: -123.260183 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -497.218880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.218880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.985739 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -139.773 Base-Backbone interact. energy: 2.305 local terms energy: -130.470547 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 1.767 (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: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -487.230436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.230436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.072766 (E_RNA) where: Base-Base interactions energy: -353.544 where: short stacking energy: -126.627 Base-Backbone interact. energy: -0.429 local terms energy: -134.099171 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -39.078 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -454.810418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.810418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.091644 (E_RNA) where: Base-Base interactions energy: -351.225 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.293 local terms energy: -106.573306 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -587.706206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879637 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.001 local terms energy: -167.498048 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -576.595727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710808 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.122 local terms energy: -147.892261 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -583.144432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365881 (E_RNA) where: Base-Base interactions energy: -421.874 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.001 local terms energy: -161.491004 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -568.479286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.479286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914497 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.014 local terms energy: -150.880094 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -571.087953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609460 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.003 local terms energy: -152.681929 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -518.261337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.261337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.003738 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.913 local terms energy: -124.061700 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -37.540 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -492.874581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.874581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.513137 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -134.562 Base-Backbone interact. energy: 1.801 local terms energy: -130.261681 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -491.145203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.145203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152178 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -135.523 Base-Backbone interact. energy: -0.144 local terms energy: -129.520194 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -486.436075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.436075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.088024 (E_RNA) where: Base-Base interactions energy: -361.228 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.222 local terms energy: -127.638035 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -456.928708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.928708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.375294 (E_RNA) where: Base-Base interactions energy: -341.129 where: short stacking energy: -122.615 Base-Backbone interact. energy: 5.906 local terms energy: -123.151670 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -595.052333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.715724 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.001 local terms energy: -157.942733 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.080 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: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -573.604996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.604996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072071 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.008 local terms energy: -153.886718 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -48.498 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: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -585.858150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.858150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501466 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.280 local terms energy: -160.703344 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -50.036 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -567.745116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317781 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.126 local terms energy: -151.810485 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -570.573099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.784520 (E_RNA) where: Base-Base interactions energy: -415.577 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -155.206330 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.616 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: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -520.660335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.660335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.722641 (E_RNA) where: Base-Base interactions energy: -379.325 where: short stacking energy: -138.981 Base-Backbone interact. energy: 2.455 local terms energy: -144.852141 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -38.853 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: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -499.912311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.912311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.723925 (E_RNA) where: Base-Base interactions energy: -379.899 where: short stacking energy: -139.820 Base-Backbone interact. energy: 1.088 local terms energy: -121.913170 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -490.922307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.922307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.760761 (E_RNA) where: Base-Base interactions energy: -372.347 where: short stacking energy: -145.602 Base-Backbone interact. energy: 0.713 local terms energy: -123.306594 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -465.194221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.194221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.377391 (E_RNA) where: Base-Base interactions energy: -345.991 where: short stacking energy: -138.842 Base-Backbone interact. energy: 0.116 local terms energy: -122.502189 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 3.183 (S_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: 168 Temperature: 1.350000 Total energy: -488.120403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.120403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.704172 (E_RNA) where: Base-Base interactions energy: -363.701 where: short stacking energy: -140.463 Base-Backbone interact. energy: 0.208 local terms energy: -126.210289 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 1.584 (S_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: 169 Temperature: 0.900000 Total energy: -599.971108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.971108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207379 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.041 local terms energy: -171.714131 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -51.174 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -591.744529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.775588 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.002 local terms energy: -164.867115 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -570.864209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.887701 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.131 local terms energy: -159.305229 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -563.073495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.073495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423228 (E_RNA) where: Base-Base interactions energy: -410.489 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.494 local terms energy: -152.440393 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -568.803672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033142 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.020 local terms energy: -157.089320 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -510.184213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.184213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.467201 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.299 local terms energy: -138.294688 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -507.384464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.384464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.898082 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -145.205 Base-Backbone interact. energy: 3.997 local terms energy: -139.033836 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -498.155985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.155985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.049797 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -134.516 Base-Backbone interact. energy: 1.634 local terms energy: -127.109323 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -37.331 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -473.538121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.538121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926449 (E_RNA) where: Base-Base interactions energy: -349.437 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.390 local terms energy: -128.099021 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 4.388 (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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -470.047552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.047552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.380854 (E_RNA) where: Base-Base interactions energy: -359.213 where: short stacking energy: -136.001 Base-Backbone interact. energy: -0.337 local terms energy: -116.830755 where: bonds (distance) C4'-P energy: -5.431 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 6.333 (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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -592.168716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.660871 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.002 local terms energy: -167.987820 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.848 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: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -581.748294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050895 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.002 local terms energy: -160.512451 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -568.626356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484192 (E_RNA) where: Base-Base interactions energy: -403.945 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.002 local terms energy: -165.654613 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.858 (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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -576.111347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598646 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.156 local terms energy: -167.675923 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -523.863854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.863854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.938054 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -139.119 Base-Backbone interact. energy: 3.556 local terms energy: -139.470224 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -38.014 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -564.114318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.227694 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.016 local terms energy: -162.598355 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -506.145248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.168134 (E_RNA) where: Base-Base interactions energy: -379.022 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.390 local terms energy: -127.756291 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -482.794950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.794950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.160512 (E_RNA) where: Base-Base interactions energy: -359.195 where: short stacking energy: -131.734 Base-Backbone interact. energy: 1.138 local terms energy: -127.102820 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -491.315591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.315591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.468884 (E_RNA) where: Base-Base interactions energy: -357.600 where: short stacking energy: -127.826 Base-Backbone interact. energy: -1.362 local terms energy: -135.507326 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -473.212666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.212666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.998320 (E_RNA) where: Base-Base interactions energy: -351.525 where: short stacking energy: -126.251 Base-Backbone interact. energy: 0.393 local terms energy: -123.865659 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -594.735449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.099759 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.242 local terms energy: -164.117052 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -584.402218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721018 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.009 local terms energy: -161.160244 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -578.898379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.898379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.509299 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.008 local terms energy: -165.217728 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.612 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: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -577.125452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.534831 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.000 local terms energy: -159.077861 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -538.516774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.956342 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -149.079 Base-Backbone interact. energy: 1.458 local terms energy: -149.754931 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -40.378 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: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -564.693451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.693451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164224 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.004 local terms energy: -155.533462 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -511.542156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.542156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.582793 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -142.472 Base-Backbone interact. energy: 0.065 local terms energy: -132.505629 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 5.041 (S_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: 171 Temperature: 1.250000 Total energy: -496.196386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.416010 (E_RNA) where: Base-Base interactions energy: -367.218 where: short stacking energy: -135.624 Base-Backbone interact. energy: 1.775 local terms energy: -133.973544 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -485.854168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.854168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.670336 (E_RNA) where: Base-Base interactions energy: -352.516 where: short stacking energy: -133.313 Base-Backbone interact. energy: 1.599 local terms energy: -137.753328 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 2.816 (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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -459.531757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.531757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.441979 (E_RNA) where: Base-Base interactions energy: -332.339 where: short stacking energy: -120.803 Base-Backbone interact. energy: 0.697 local terms energy: -135.799702 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -594.263011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.812138 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.000 local terms energy: -167.668055 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.947 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -582.307388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437528 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.019 local terms energy: -157.119887 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -578.780179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.089086 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.122 local terms energy: -157.105838 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -567.801523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365198 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.001 local terms energy: -152.729103 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.429 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -570.498226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650437 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.006 local terms energy: -161.826548 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -507.521106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.521106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.759888 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -136.874 Base-Backbone interact. energy: 2.125 local terms energy: -141.576747 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 3.239 (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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -508.692150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.692150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.847032 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -138.519 Base-Backbone interact. energy: 0.576 local terms energy: -133.246254 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -499.931295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.931295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.191393 (E_RNA) where: Base-Base interactions energy: -361.929 where: short stacking energy: -133.815 Base-Backbone interact. energy: -0.587 local terms energy: -140.674840 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -485.425454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.970344 (E_RNA) where: Base-Base interactions energy: -355.769 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.500 local terms energy: -130.700925 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -40.564 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: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -478.266814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.266814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369236 (E_RNA) where: Base-Base interactions energy: -361.613 where: short stacking energy: -134.408 Base-Backbone interact. energy: 1.500 local terms energy: -124.255420 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 6.102 (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: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -592.029690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559182 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.002 local terms energy: -164.796349 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -49.456 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -590.062459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.062459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191818 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.001 local terms energy: -163.233542 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -573.103260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326559 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.012 local terms energy: -151.130662 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -574.157069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.157069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255048 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.001 local terms energy: -153.292641 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.789 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: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -565.502676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801935 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.001 local terms energy: -151.930523 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -47.132 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -512.023205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.023205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.179691 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -139.451 Base-Backbone interact. energy: -0.485 local terms energy: -129.577722 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -495.510815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.510815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.730875 (E_RNA) where: Base-Base interactions energy: -364.948 where: short stacking energy: -128.160 Base-Backbone interact. energy: -1.005 local terms energy: -130.778047 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.220 (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: 173 Temperature: 1.250000 Total energy: -502.546634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.546634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.908496 (E_RNA) where: Base-Base interactions energy: -367.369 where: short stacking energy: -130.598 Base-Backbone interact. energy: -0.430 local terms energy: -139.109297 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 4.362 (S_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: 173 Temperature: 1.300000 Total energy: -483.765208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.765208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.178622 (E_RNA) where: Base-Base interactions energy: -362.966 where: short stacking energy: -133.612 Base-Backbone interact. energy: 7.281 local terms energy: -135.493791 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -482.242506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.242506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.474122 (E_RNA) where: Base-Base interactions energy: -350.919 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.182 local terms energy: -140.373483 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 9.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -603.749747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.749747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897999 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.001 local terms energy: -168.453964 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -52.477 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -590.509248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.694882 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.002 local terms energy: -169.199692 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -583.508483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846377 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.000 local terms energy: -153.137759 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -562.256447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.256447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.470320 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.004 local terms energy: -148.639689 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.991 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -511.893490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.893490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.137901 (E_RNA) where: Base-Base interactions energy: -377.989 where: short stacking energy: -146.685 Base-Backbone interact. energy: 0.118 local terms energy: -138.267196 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -564.549352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.549352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043814 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.122 local terms energy: -155.085074 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.689 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -497.213427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.213427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890468 (E_RNA) where: Base-Base interactions energy: -365.788 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.556 local terms energy: -132.545829 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -481.028892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.028892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.162388 (E_RNA) where: Base-Base interactions energy: -354.175 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.127 local terms energy: -127.860423 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -39.697 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -469.048429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.048429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.140091 (E_RNA) where: Base-Base interactions energy: -357.375 where: short stacking energy: -133.773 Base-Backbone interact. energy: 0.003 local terms energy: -112.768080 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -35.705 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -471.663624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.663624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.468309 (E_RNA) where: Base-Base interactions energy: -355.579 where: short stacking energy: -127.281 Base-Backbone interact. energy: 4.335 local terms energy: -121.223864 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -596.250772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.250772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726447 (E_RNA) where: Base-Base interactions energy: -430.486 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.009 local terms energy: -166.231359 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -585.307348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.307348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344760 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.001 local terms energy: -156.196930 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -568.603682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022358 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.001 local terms energy: -150.301024 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -570.129111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.377529 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.001 local terms energy: -159.242328 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.670 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -512.482458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.482458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.173065 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -145.145 Base-Backbone interact. energy: 1.290 local terms energy: -133.227015 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -564.598684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700384 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.316 local terms energy: -143.544133 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -509.363002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.363002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.715919 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -140.819 Base-Backbone interact. energy: -0.454 local terms energy: -132.382812 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -504.239419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.719950 (E_RNA) where: Base-Base interactions energy: -363.998 where: short stacking energy: -137.338 Base-Backbone interact. energy: 1.119 local terms energy: -142.840491 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -473.185012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.185012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.313254 (E_RNA) where: Base-Base interactions energy: -359.535 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.825 local terms energy: -113.953561 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -478.239664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.239664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.732354 (E_RNA) where: Base-Base interactions energy: -355.312 where: short stacking energy: -131.495 Base-Backbone interact. energy: -0.375 local terms energy: -126.045473 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -35.478 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: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -595.581407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753214 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.003 local terms energy: -167.647838 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -589.054150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369811 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.003 local terms energy: -165.560985 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -568.889621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.889621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202521 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.002 local terms energy: -153.213164 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -48.159 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: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -572.984959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233990 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.001 local terms energy: -164.459101 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -564.018134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318210 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.002 local terms energy: -152.774480 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.566 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -517.996026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.996026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054970 (E_RNA) where: Base-Base interactions energy: -369.333 where: short stacking energy: -138.628 Base-Backbone interact. energy: -0.542 local terms energy: -149.179650 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -509.946037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.946037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.769877 (E_RNA) where: Base-Base interactions energy: -382.165 where: short stacking energy: -146.160 Base-Backbone interact. energy: 2.800 local terms energy: -131.404523 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -492.567518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.567518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.942103 (E_RNA) where: Base-Base interactions energy: -369.727 where: short stacking energy: -131.053 Base-Backbone interact. energy: 1.123 local terms energy: -125.338638 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -488.914452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.914452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.158600 (E_RNA) where: Base-Base interactions energy: -365.339 where: short stacking energy: -136.352 Base-Backbone interact. energy: 0.582 local terms energy: -128.401703 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -471.455570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.455570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.157218 (E_RNA) where: Base-Base interactions energy: -342.384 where: short stacking energy: -127.601 Base-Backbone interact. energy: -0.685 local terms energy: -137.088018 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -600.439768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.610688 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.002 local terms energy: -171.945435 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -52.001 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -586.919828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.919828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528513 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.001 local terms energy: -163.812903 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -51.269 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -575.595393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.595393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842516 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.123 local terms energy: -154.165416 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.174 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: 177 Temperature: 1.050000 Total energy: -573.431268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535126 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.004 local terms energy: -153.385474 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -559.441258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555206 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.007 local terms energy: -142.603017 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -507.552576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.552576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.403052 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -140.815 Base-Backbone interact. energy: 2.460 local terms energy: -138.930826 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -498.133331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.133331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.923034 (E_RNA) where: Base-Base interactions energy: -372.595 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.151 local terms energy: -127.177695 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -506.770497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.770497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.457925 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -143.094 Base-Backbone interact. energy: 2.720 local terms energy: -128.135683 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -474.608084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.608084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.083479 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -119.725 Base-Backbone interact. energy: 2.969 local terms energy: -137.477911 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -443.027536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.027536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.713814 (E_RNA) where: Base-Base interactions energy: -331.692 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.473 local terms energy: -114.548794 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -589.141513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614591 (E_RNA) where: Base-Base interactions energy: -421.715 where: short stacking energy: -164.795 Base-Backbone interact. energy: 0.561 local terms energy: -168.460569 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -51.270 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: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -579.607579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.607579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880133 (E_RNA) where: Base-Base interactions energy: -418.930 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.244 local terms energy: -160.706562 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -575.838641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207866 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.001 local terms energy: -143.523436 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -49.989 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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -568.830069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675558 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.000 local terms energy: -144.243723 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -560.297351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.297351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.510070 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.002 local terms energy: -150.960376 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -514.190912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.190912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.735718 (E_RNA) where: Base-Base interactions energy: -363.363 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.834 local terms energy: -154.539281 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -509.687411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.687411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.264445 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -139.084 Base-Backbone interact. energy: 0.500 local terms energy: -138.494530 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 1.577 (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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -491.112494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.112494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045038 (E_RNA) where: Base-Base interactions energy: -366.025 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.170 local terms energy: -130.850080 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -478.857348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.857348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.547641 (E_RNA) where: Base-Base interactions energy: -347.043 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.564 local terms energy: -134.940138 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -489.146125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.146125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.704452 (E_RNA) where: Base-Base interactions energy: -372.056 where: short stacking energy: -134.902 Base-Backbone interact. energy: 1.276 local terms energy: -118.923715 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -38.668 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -589.561488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.825020 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.002 local terms energy: -163.816510 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -586.608096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844001 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -157.897647 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.886 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -578.491333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755677 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.026 local terms energy: -161.914401 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -573.686828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.686828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027260 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.017 local terms energy: -156.015923 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -571.198889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.198889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460355 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.002 local terms energy: -152.974486 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.299 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -527.174590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.174590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317778 (E_RNA) where: Base-Base interactions energy: -387.678 where: short stacking energy: -139.681 Base-Backbone interact. energy: 4.981 local terms energy: -145.620171 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -503.418084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.418084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.679961 (E_RNA) where: Base-Base interactions energy: -366.547 where: short stacking energy: -141.709 Base-Backbone interact. energy: 0.660 local terms energy: -138.793307 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -500.691635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.691635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.617628 (E_RNA) where: Base-Base interactions energy: -366.762 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.409 local terms energy: -134.446888 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -36.898 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -495.095889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.095889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726814 (E_RNA) where: Base-Base interactions energy: -352.458 where: short stacking energy: -126.573 Base-Backbone interact. energy: -0.470 local terms energy: -142.798945 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -468.655634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.655634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.319044 (E_RNA) where: Base-Base interactions energy: -350.617 where: short stacking energy: -127.324 Base-Backbone interact. energy: -1.512 local terms energy: -118.190495 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -588.480008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675868 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.156 local terms energy: -165.064919 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -588.057474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721261 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -167.799 Base-Backbone interact. energy: 0.471 local terms energy: -166.239409 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -53.581 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -567.138085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727459 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.025 local terms energy: -158.800935 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -570.902206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281102 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.000 local terms energy: -161.995678 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.134 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -563.760370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.760370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.888546 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.001 local terms energy: -159.310509 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -515.707856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.287635 (E_RNA) where: Base-Base interactions energy: -369.600 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.009 local terms energy: -146.679060 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -40.598 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -511.864651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.864651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.009658 (E_RNA) where: Base-Base interactions energy: -378.970 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.854 local terms energy: -134.184898 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -500.950723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.950723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500422 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.507 local terms energy: -126.115981 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -482.382495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.382495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.251004 (E_RNA) where: Base-Base interactions energy: -362.645 where: short stacking energy: -134.156 Base-Backbone interact. energy: 5.716 local terms energy: -126.321931 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.268 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -462.381988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.381988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.108843 (E_RNA) where: Base-Base interactions energy: -353.696 where: short stacking energy: -131.257 Base-Backbone interact. energy: 0.339 local terms energy: -109.752016 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -588.679113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.679113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917489 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.116 local terms energy: -157.999408 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -578.653733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.653733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910935 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.239 local terms energy: -161.029494 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -579.323834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.323834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.832457 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.002 local terms energy: -161.300129 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.433 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: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -569.060965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.060965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.148847 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.004 local terms energy: -146.669456 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -560.287103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.287103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964561 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.000 local terms energy: -153.994335 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.541 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -506.943003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.943003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.652119 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -141.726 Base-Backbone interact. energy: -0.056 local terms energy: -139.388602 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -37.906 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -518.525382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.525382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.000638 (E_RNA) where: Base-Base interactions energy: -388.336 where: short stacking energy: -138.639 Base-Backbone interact. energy: -0.368 local terms energy: -130.295877 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -41.864 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -490.109246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.109246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.091687 (E_RNA) where: Base-Base interactions energy: -361.864 where: short stacking energy: -141.716 Base-Backbone interact. energy: -1.133 local terms energy: -135.095090 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -486.409941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.409941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.106771 (E_RNA) where: Base-Base interactions energy: -361.540 where: short stacking energy: -132.030 Base-Backbone interact. energy: 3.293 local terms energy: -134.859166 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -459.524146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.524146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.292000 (E_RNA) where: Base-Base interactions energy: -344.288 where: short stacking energy: -127.730 Base-Backbone interact. energy: 0.591 local terms energy: -118.595090 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -582.042827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281843 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.004 local terms energy: -157.680286 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -585.117835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697248 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.028 local terms energy: -165.250720 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.876 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -570.399276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879807 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.001 local terms energy: -154.744233 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.801 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -569.670133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.670133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002717 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.004 local terms energy: -154.705113 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.257 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -579.937213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.103154 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.001 local terms energy: -156.907221 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.473 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: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -521.989439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.989439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.677533 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -142.910 Base-Backbone interact. energy: 2.020 local terms energy: -145.194274 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -38.438 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -505.283317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.283317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.642596 (E_RNA) where: Base-Base interactions energy: -380.761 where: short stacking energy: -144.507 Base-Backbone interact. energy: 1.340 local terms energy: -127.222513 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -490.078853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.078853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.803027 (E_RNA) where: Base-Base interactions energy: -358.472 where: short stacking energy: -132.340 Base-Backbone interact. energy: 0.970 local terms energy: -134.300539 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -484.913307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.913307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.380417 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -139.774 Base-Backbone interact. energy: -0.166 local terms energy: -125.105372 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -486.851808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.851808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.590321 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -138.549 Base-Backbone interact. energy: 1.662 local terms energy: -120.858373 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -36.815 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -588.344774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801224 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.786 local terms energy: -159.183532 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -580.786237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.786237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.101735 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.003 local terms energy: -156.661728 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -578.762733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.762733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235382 (E_RNA) where: Base-Base interactions energy: -426.465 where: short stacking energy: -164.106 Base-Backbone interact. energy: 0.303 local terms energy: -153.073173 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -48.326 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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -569.690141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.950038 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.067 local terms energy: -155.224248 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -575.699978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091860 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.022 local terms energy: -159.554053 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -506.556727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.372694 (E_RNA) where: Base-Base interactions energy: -373.544 where: short stacking energy: -137.754 Base-Backbone interact. energy: 0.901 local terms energy: -134.728801 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -38.723 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -492.725347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.725347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.231636 (E_RNA) where: Base-Base interactions energy: -360.305 where: short stacking energy: -135.982 Base-Backbone interact. energy: -0.310 local terms energy: -133.616508 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -40.615 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: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -485.119448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.119448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.085233 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.072 local terms energy: -134.570876 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -501.084234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.084234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.117025 (E_RNA) where: Base-Base interactions energy: -367.574 where: short stacking energy: -131.172 Base-Backbone interact. energy: 0.784 local terms energy: -135.327379 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -466.604515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.604515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.691855 (E_RNA) where: Base-Base interactions energy: -333.625 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.146 local terms energy: -134.920685 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 2.087 (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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -586.949793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066337 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.041 local terms energy: -161.232584 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -578.587906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.587906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757221 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.075 local terms energy: -156.517205 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -585.550315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919055 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.002 local terms energy: -162.688041 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.645 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -571.474085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.474085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969067 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.002 local terms energy: -156.002156 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -575.191977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.524827 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.002 local terms energy: -159.790169 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -495.312964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.312964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.075580 (E_RNA) where: Base-Base interactions energy: -372.314 where: short stacking energy: -135.731 Base-Backbone interact. energy: 2.599 local terms energy: -126.360960 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -35.484 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -496.649209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.649209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.618335 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.423 local terms energy: -139.077272 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -495.225088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.225088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.934910 (E_RNA) where: Base-Base interactions energy: -358.887 where: short stacking energy: -135.430 Base-Backbone interact. energy: 3.318 local terms energy: -141.366150 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -464.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.081952 (E_RNA) where: Base-Base interactions energy: -334.005 where: short stacking energy: -111.344 Base-Backbone interact. energy: 1.729 local terms energy: -132.805811 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -36.255 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -478.112406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.112406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.876795 (E_RNA) where: Base-Base interactions energy: -357.093 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.305 local terms energy: -124.478880 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -592.911337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.911337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.105946 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.002 local terms energy: -169.298068 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -578.925099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.155348 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.002 local terms energy: -156.965052 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -46.531 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -570.750446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977830 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.013 local terms energy: -148.354626 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.166 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -568.322560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.322560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691493 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.004 local terms energy: -162.438896 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -566.851282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.449424 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.284 local terms energy: -149.655773 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -517.198940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.198940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.829383 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.904 local terms energy: -140.959087 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -477.586313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.586313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.915798 (E_RNA) where: Base-Base interactions energy: -356.387 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.698 local terms energy: -120.831015 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -34.882 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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -486.549486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.549486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.725214 (E_RNA) where: Base-Base interactions energy: -360.994 where: short stacking energy: -134.326 Base-Backbone interact. energy: -0.918 local terms energy: -129.813036 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 5.176 (S_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: 185 Temperature: 1.300000 Total energy: -493.928860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.928860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.456433 (E_RNA) where: Base-Base interactions energy: -371.216 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.231 local terms energy: -123.009193 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -38.613 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -463.860979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.860979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.850941 (E_RNA) where: Base-Base interactions energy: -343.172 where: short stacking energy: -124.260 Base-Backbone interact. energy: 0.168 local terms energy: -124.846592 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -589.722714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.722714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.917289 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.123 local terms energy: -164.203257 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -582.656812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.888207 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.002 local terms energy: -160.474520 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -581.840513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.840513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110031 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.122 local terms energy: -154.444304 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -577.667798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.122270 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.009 local terms energy: -168.349377 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.459 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: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -561.256218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.256218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654259 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.011 local terms energy: -147.633864 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -504.541067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.638190 (E_RNA) where: Base-Base interactions energy: -361.837 where: short stacking energy: -138.945 Base-Backbone interact. energy: 1.453 local terms energy: -148.254514 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -486.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.398205 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -138.341 Base-Backbone interact. energy: 0.818 local terms energy: -113.717811 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 4.477 (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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -462.338100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.338100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.025723 (E_RNA) where: Base-Base interactions energy: -339.575 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.564 local terms energy: -125.886940 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -35.529 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -500.760184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.760184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.212408 (E_RNA) where: Base-Base interactions energy: -369.340 where: short stacking energy: -136.123 Base-Backbone interact. energy: 0.303 local terms energy: -132.175625 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -486.008280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.008280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.322939 (E_RNA) where: Base-Base interactions energy: -358.246 where: short stacking energy: -123.173 Base-Backbone interact. energy: 1.456 local terms energy: -130.901122 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -592.987745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.987745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179586 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.005 local terms energy: -170.587763 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -51.829 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: 187 Temperature: 0.950000 Total energy: -587.799269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962059 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.005 local terms energy: -158.480934 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -570.587881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115151 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.006 local terms energy: -154.085396 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -48.565 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -571.090137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.090137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.403216 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.003 local terms energy: -157.050086 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.141 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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -567.363062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985978 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.001 local terms energy: -154.774623 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -50.045 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -488.782133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.782133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.455196 (E_RNA) where: Base-Base interactions energy: -359.499 where: short stacking energy: -142.375 Base-Backbone interact. energy: 0.900 local terms energy: -132.856138 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -486.844706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.844706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.855162 (E_RNA) where: Base-Base interactions energy: -361.066 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.317 local terms energy: -127.471705 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 2.010 (S_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: 187 Temperature: 1.250000 Total energy: -473.951428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.951428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.752926 (E_RNA) where: Base-Base interactions energy: -355.639 where: short stacking energy: -137.121 Base-Backbone interact. energy: 3.245 local terms energy: -123.358978 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -485.721327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.721327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.117536 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -140.953 Base-Backbone interact. energy: 4.740 local terms energy: -126.678454 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -456.985043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.985043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.614456 (E_RNA) where: Base-Base interactions energy: -340.365 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.088 local terms energy: -124.404639 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -591.174168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476557 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.001 local terms energy: -164.757229 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.741 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -582.688182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978385 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.001 local terms energy: -152.753871 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -562.872644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434409 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.004 local terms energy: -147.419914 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -580.198928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.838302 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.321 local terms energy: -163.899002 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -560.155333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.155333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329827 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.002 local terms energy: -152.056937 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.579 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -511.420272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.420272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229944 (E_RNA) where: Base-Base interactions energy: -367.304 where: short stacking energy: -136.214 Base-Backbone interact. energy: -0.851 local terms energy: -144.075110 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -39.582 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -493.431198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.431198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948533 (E_RNA) where: Base-Base interactions energy: -366.476 where: short stacking energy: -133.527 Base-Backbone interact. energy: -0.556 local terms energy: -128.916791 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -492.407149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.407149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.635658 (E_RNA) where: Base-Base interactions energy: -361.290 where: short stacking energy: -133.831 Base-Backbone interact. energy: -0.063 local terms energy: -133.282692 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -40.359 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -486.721345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.721345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.980521 (E_RNA) where: Base-Base interactions energy: -364.211 where: short stacking energy: -136.333 Base-Backbone interact. energy: -1.006 local terms energy: -122.763418 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -466.124945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.124945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158709 (E_RNA) where: Base-Base interactions energy: -350.448 where: short stacking energy: -127.592 Base-Backbone interact. energy: 2.297 local terms energy: -125.370276 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -586.232541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.533875 (E_RNA) where: Base-Base interactions energy: -419.024 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.001 local terms energy: -167.508693 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -581.148249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.148249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379771 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.000 local terms energy: -162.120258 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -562.613515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904029 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.001 local terms energy: -148.496768 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -570.869341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.869341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.224391 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.002 local terms energy: -154.639573 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.212 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -566.119915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402327 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.002 local terms energy: -147.107141 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.370 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: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -519.561932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.561932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.760416 (E_RNA) where: Base-Base interactions energy: -387.208 where: short stacking energy: -139.585 Base-Backbone interact. energy: 1.089 local terms energy: -135.641258 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -493.758241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.758241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.102211 (E_RNA) where: Base-Base interactions energy: -367.713 where: short stacking energy: -134.118 Base-Backbone interact. energy: -1.613 local terms energy: -127.775533 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -500.897648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.136956 (E_RNA) where: Base-Base interactions energy: -367.541 where: short stacking energy: -140.643 Base-Backbone interact. energy: -1.180 local terms energy: -134.415751 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -486.061425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.061425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.488310 (E_RNA) where: Base-Base interactions energy: -370.175 where: short stacking energy: -137.832 Base-Backbone interact. energy: 3.860 local terms energy: -122.172809 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -456.364589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.364589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.711799 (E_RNA) where: Base-Base interactions energy: -339.450 where: short stacking energy: -117.875 Base-Backbone interact. energy: 0.641 local terms energy: -119.485073 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -590.328359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.328359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646348 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.003 local terms energy: -155.870587 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.790 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -578.804957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078359 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.002 local terms energy: -160.205263 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -575.312517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.312517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.631950 (E_RNA) where: Base-Base interactions energy: -423.176 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.341 local terms energy: -152.115176 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -565.612831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886594 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.004 local terms energy: -147.465532 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -44.683 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -569.984951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187618 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.006 local terms energy: -147.160988 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.035 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: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -506.188479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.188479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.276357 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -136.795 Base-Backbone interact. energy: 1.139 local terms energy: -137.242856 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -493.316009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.316009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.415072 (E_RNA) where: Base-Base interactions energy: -366.795 where: short stacking energy: -133.938 Base-Backbone interact. energy: -0.921 local terms energy: -129.699319 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -489.336617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.336617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.975186 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.760 local terms energy: -122.673213 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -491.798730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.798730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.235514 (E_RNA) where: Base-Base interactions energy: -377.338 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.285 local terms energy: -114.959905 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -470.043442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.043442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071680 (E_RNA) where: Base-Base interactions energy: -350.844 where: short stacking energy: -129.343 Base-Backbone interact. energy: -0.322 local terms energy: -119.905863 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -37.805 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: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.109265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504653 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.002 local terms energy: -169.142636 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -583.844190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.844190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172282 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.239 local terms energy: -151.768524 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -49.422 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: 191 Temperature: 1.000000 Total energy: -576.428902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298174 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.002 local terms energy: -160.823957 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -571.327796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585289 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.511 local terms energy: -160.473623 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.043 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -553.721306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689423 (E_RNA) where: Base-Base interactions energy: -406.905 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.240 local terms energy: -147.544452 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -498.814379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.814379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.201410 (E_RNA) where: Base-Base interactions energy: -372.471 where: short stacking energy: -138.619 Base-Backbone interact. energy: -1.534 local terms energy: -126.196405 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -486.790533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.790533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.998835 (E_RNA) where: Base-Base interactions energy: -355.390 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.655 local terms energy: -132.954346 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -485.956234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.956234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.500604 (E_RNA) where: Base-Base interactions energy: -359.794 where: short stacking energy: -139.315 Base-Backbone interact. energy: 2.124 local terms energy: -131.831147 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -471.958761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.958761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.604223 (E_RNA) where: Base-Base interactions energy: -341.030 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.085 local terms energy: -134.489685 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -474.197923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.045498 (E_RNA) where: Base-Base interactions energy: -356.468 where: short stacking energy: -139.843 Base-Backbone interact. energy: 0.596 local terms energy: -120.174267 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -597.077504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.077504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349685 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.001 local terms energy: -174.661194 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -52.783 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: 192 Temperature: 0.950000 Total energy: -589.822117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142650 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.001 local terms energy: -164.310726 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -582.495281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832316 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.001 local terms energy: -162.374706 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -577.577071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035671 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.001 local terms energy: -161.299306 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -569.160333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.384596 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.005 local terms energy: -152.607752 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.436 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -501.264896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.264896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.241418 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -138.491 Base-Backbone interact. energy: -1.237 local terms energy: -135.091316 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -40.767 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -496.041968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.041968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.929745 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.297 local terms energy: -124.927758 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -484.507158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.507158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.441682 (E_RNA) where: Base-Base interactions energy: -344.609 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.677 local terms energy: -141.155541 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -477.718401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.718401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.903291 (E_RNA) where: Base-Base interactions energy: -348.550 where: short stacking energy: -121.342 Base-Backbone interact. energy: 1.066 local terms energy: -131.419762 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.583 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -446.619507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.619507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.555396 (E_RNA) where: Base-Base interactions energy: -334.447 where: short stacking energy: -126.711 Base-Backbone interact. energy: 0.761 local terms energy: -117.869364 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -592.699941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.921626 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.012 local terms energy: -163.256876 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -52.286 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: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -581.804831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308317 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.042 local terms energy: -165.491281 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -48.048 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -578.512335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.699463 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.042 local terms energy: -165.385316 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -50.786 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -579.042288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.042288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239241 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.008 local terms energy: -160.612732 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -569.992554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.992554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475403 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.043 local terms energy: -154.038637 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.600 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -502.880499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.880499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.534254 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -141.788 Base-Backbone interact. energy: 4.929 local terms energy: -129.731138 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -509.539574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.539574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414606 (E_RNA) where: Base-Base interactions energy: -377.657 where: short stacking energy: -140.316 Base-Backbone interact. energy: 2.448 local terms energy: -135.205813 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -39.402 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: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -504.807720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.807720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.487622 (E_RNA) where: Base-Base interactions energy: -367.583 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.081 local terms energy: -139.823662 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -487.521822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.521822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.608730 (E_RNA) where: Base-Base interactions energy: -360.530 where: short stacking energy: -137.859 Base-Backbone interact. energy: 2.701 local terms energy: -131.778911 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -468.013866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.013866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.288048 (E_RNA) where: Base-Base interactions energy: -348.589 where: short stacking energy: -131.163 Base-Backbone interact. energy: 0.287 local terms energy: -124.986528 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -594.880557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.020127 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.005 local terms energy: -157.505764 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -591.445193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165355 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.002 local terms energy: -165.975991 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -52.171 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -575.764807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001963 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.330 local terms energy: -161.724483 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -567.041972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.041972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385492 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.000 local terms energy: -150.737995 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -565.674294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328662 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.007 local terms energy: -150.434192 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -490.546264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.546264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.328278 (E_RNA) where: Base-Base interactions energy: -359.584 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.014 local terms energy: -132.730631 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 1.782 (S_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: 194 Temperature: 1.200000 Total energy: -499.534046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.534046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.498194 (E_RNA) where: Base-Base interactions energy: -374.526 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.620 local terms energy: -127.352613 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -513.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.128358 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.255 local terms energy: -138.801178 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -478.296191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.296191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.750152 (E_RNA) where: Base-Base interactions energy: -356.393 where: short stacking energy: -132.874 Base-Backbone interact. energy: -0.536 local terms energy: -126.821093 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -462.924377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.924377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.325781 (E_RNA) where: Base-Base interactions energy: -334.937 where: short stacking energy: -125.751 Base-Backbone interact. energy: -0.043 local terms energy: -129.345468 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -588.327314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680503 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.001 local terms energy: -161.394171 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -590.435063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595879 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.130 local terms energy: -159.127731 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -587.146739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450937 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.001 local terms energy: -162.535012 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -572.197735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.197735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603094 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.159 local terms energy: -144.731870 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -49.390 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: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -555.019249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.019249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107016 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.001 local terms energy: -152.204104 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -505.109111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.109111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.595605 (E_RNA) where: Base-Base interactions energy: -374.283 where: short stacking energy: -141.729 Base-Backbone interact. energy: 2.241 local terms energy: -134.554170 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -492.602561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.602561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.674881 (E_RNA) where: Base-Base interactions energy: -358.279 where: short stacking energy: -131.488 Base-Backbone interact. energy: 0.555 local terms energy: -136.950646 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -486.791648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.333896 (E_RNA) where: Base-Base interactions energy: -363.750 where: short stacking energy: -123.368 Base-Backbone interact. energy: 2.135 local terms energy: -125.718261 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -35.062 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -495.575518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.575518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.861698 (E_RNA) where: Base-Base interactions energy: -370.000 where: short stacking energy: -135.896 Base-Backbone interact. energy: 0.179 local terms energy: -126.040820 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -37.054 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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -473.689856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.689856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.014488 (E_RNA) where: Base-Base interactions energy: -358.330 where: short stacking energy: -136.575 Base-Backbone interact. energy: 0.876 local terms energy: -122.560445 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -590.502753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782375 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.001 local terms energy: -158.402745 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -48.582 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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -587.783069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966196 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.160 local terms energy: -159.341274 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.430 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -575.645292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.645292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.845884 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.000 local terms energy: -158.510538 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -574.357123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.463231 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.048 local terms energy: -145.506317 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -557.990360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.990360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360279 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.005 local terms energy: -142.039458 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -506.126792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.126792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.182562 (E_RNA) where: Base-Base interactions energy: -375.761 where: short stacking energy: -139.318 Base-Backbone interact. energy: 0.962 local terms energy: -132.383491 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -40.935 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -475.823003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.823003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.873262 (E_RNA) where: Base-Base interactions energy: -352.827 where: short stacking energy: -122.785 Base-Backbone interact. energy: 1.603 local terms energy: -125.648790 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -494.026227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.026227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.766794 (E_RNA) where: Base-Base interactions energy: -371.144 where: short stacking energy: -136.023 Base-Backbone interact. energy: 5.143 local terms energy: -129.765707 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -466.470976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.470976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.652122 (E_RNA) where: Base-Base interactions energy: -351.163 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.528 local terms energy: -116.960735 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -490.097024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.097024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.331136 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -131.216 Base-Backbone interact. energy: 3.722 local terms energy: -125.532533 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -581.380443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468599 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.015 local terms energy: -153.810830 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.578 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -591.755968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.989631 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.002 local terms energy: -167.249357 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.714 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -577.667863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.833266 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.281 local terms energy: -160.073808 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.632 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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -578.040119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433805 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.003 local terms energy: -156.859128 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -564.976762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.201340 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.012 local terms energy: -151.955603 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -50.811 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -520.498384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.498384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742234 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -144.508 Base-Backbone interact. energy: -1.960 local terms energy: -138.061727 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 3.244 (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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -498.098272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.098272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.315738 (E_RNA) where: Base-Base interactions energy: -372.862 where: short stacking energy: -137.003 Base-Backbone interact. energy: 1.952 local terms energy: -128.405116 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -491.255031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.255031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.059638 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -137.710 Base-Backbone interact. energy: 0.318 local terms energy: -128.038604 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -39.451 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -477.957224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.957224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.708411 (E_RNA) where: Base-Base interactions energy: -336.054 where: short stacking energy: -119.991 Base-Backbone interact. energy: -0.457 local terms energy: -143.197531 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -36.181 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -489.714562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.714562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.246607 (E_RNA) where: Base-Base interactions energy: -360.859 where: short stacking energy: -136.289 Base-Backbone interact. energy: -1.397 local terms energy: -130.990945 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -40.342 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: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -591.931780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080501 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.001 local terms energy: -165.240326 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -577.736744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.736744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982032 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.003 local terms energy: -157.885736 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -581.147086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.290735 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.001 local terms energy: -160.241238 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -570.424925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818682 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.528 local terms energy: -152.468682 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -564.336359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.336359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.368308 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.576 local terms energy: -145.167178 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -47.551 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -511.512752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.512752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.317343 (E_RNA) where: Base-Base interactions energy: -379.253 where: short stacking energy: -141.074 Base-Backbone interact. energy: 1.093 local terms energy: -134.157420 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -37.376 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: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -497.919687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.919687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683895 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -134.838 Base-Backbone interact. energy: 0.003 local terms energy: -126.459105 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -486.129356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.129356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.712566 (E_RNA) where: Base-Base interactions energy: -353.377 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.855 local terms energy: -137.486213 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -491.498034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.498034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.321261 (E_RNA) where: Base-Base interactions energy: -371.426 where: short stacking energy: -135.403 Base-Backbone interact. energy: 1.589 local terms energy: -122.484192 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -471.733439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.733439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.380018 (E_RNA) where: Base-Base interactions energy: -356.592 where: short stacking energy: -128.617 Base-Backbone interact. energy: -1.161 local terms energy: -117.627439 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -596.621871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.764449 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.001 local terms energy: -166.003470 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -590.105584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224916 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.000 local terms energy: -169.065203 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -574.984316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.984316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.265286 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.000 local terms energy: -159.493609 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.309 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -567.451815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811005 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.001 local terms energy: -148.734040 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -558.943901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.943901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644398 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.041 local terms energy: -156.643247 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.194 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -515.801081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.801081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.038236 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -141.646 Base-Backbone interact. energy: 0.845 local terms energy: -130.163964 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -35.990 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: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -505.906744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.906744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.507680 (E_RNA) where: Base-Base interactions energy: -367.591 where: short stacking energy: -135.400 Base-Backbone interact. energy: -1.048 local terms energy: -140.868843 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -476.234226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.234226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.720823 (E_RNA) where: Base-Base interactions energy: -366.955 where: short stacking energy: -143.554 Base-Backbone interact. energy: 0.763 local terms energy: -118.528620 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -459.456576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.456576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.306743 (E_RNA) where: Base-Base interactions energy: -347.093 where: short stacking energy: -123.975 Base-Backbone interact. energy: 2.572 local terms energy: -123.272892 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -464.662316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.662316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983761 (E_RNA) where: Base-Base interactions energy: -350.110 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.519 local terms energy: -116.354913 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 2.321 (S_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: 200 Temperature: 0.900000 Total energy: -597.480974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637076 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.000 local terms energy: -167.756079 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -51.733 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: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -576.510156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961784 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.004 local terms energy: -155.954831 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -574.149874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.149874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825737 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.003 local terms energy: -166.718070 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -578.394722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901159 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.292 local terms energy: -156.510801 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -525.982300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.982300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857515 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.092 local terms energy: -137.806167 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -37.900 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -558.720494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.211592 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.003 local terms energy: -150.123149 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.145 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -510.840766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.840766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.507300 (E_RNA) where: Base-Base interactions energy: -382.187 where: short stacking energy: -140.792 Base-Backbone interact. energy: 0.952 local terms energy: -130.271818 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -478.016095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.016095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.761481 (E_RNA) where: Base-Base interactions energy: -357.160 where: short stacking energy: -123.447 Base-Backbone interact. energy: -0.619 local terms energy: -123.982427 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -470.747635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.747635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.833044 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -131.113 Base-Backbone interact. energy: -0.386 local terms energy: -115.892927 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -35.648 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -471.750551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.750551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.448790 (E_RNA) where: Base-Base interactions energy: -344.733 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.700 local terms energy: -129.015216 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -38.099 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -593.302817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.302817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625227 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.001 local terms energy: -159.756831 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -51.516 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -583.820835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.820835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083817 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.003 local terms energy: -154.233191 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -579.790673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989255 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.010 local terms energy: -163.889032 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.994 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -572.499873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.499873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.944548 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.003 local terms energy: -155.351773 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -51.872 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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -518.227608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.227608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.835870 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -140.896 Base-Backbone interact. energy: 0.647 local terms energy: -147.709878 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -39.664 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: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -561.933909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.933909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.387378 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.002 local terms energy: -139.159694 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -509.612253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.612253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.992570 (E_RNA) where: Base-Base interactions energy: -382.230 where: short stacking energy: -141.824 Base-Backbone interact. energy: 1.716 local terms energy: -129.479162 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -42.352 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: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -482.140046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.140046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.346658 (E_RNA) where: Base-Base interactions energy: -354.838 where: short stacking energy: -125.261 Base-Backbone interact. energy: 1.162 local terms energy: -130.670087 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -485.864385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.864385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.085228 (E_RNA) where: Base-Base interactions energy: -369.326 where: short stacking energy: -133.383 Base-Backbone interact. energy: 3.012 local terms energy: -120.771617 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -474.061431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.061431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.863961 (E_RNA) where: Base-Base interactions energy: -347.720 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.279 local terms energy: -126.865572 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -35.814 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -592.842184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.062452 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.002 local terms energy: -163.593726 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -588.139902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464220 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.004 local terms energy: -160.846119 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -578.722556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.722556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997780 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.043 local terms energy: -151.404113 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -47.852 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -574.001052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.001052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124598 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.001 local terms energy: -161.844098 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.953 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: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -566.806333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.997900 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.000 local terms energy: -157.347015 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -511.957761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.957761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.685377 (E_RNA) where: Base-Base interactions energy: -376.164 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.859 local terms energy: -137.662020 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -514.543994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.543994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.125178 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -143.118 Base-Backbone interact. energy: 1.600 local terms energy: -135.269497 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -490.859181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.859181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.525515 (E_RNA) where: Base-Base interactions energy: -352.925 where: short stacking energy: -135.088 Base-Backbone interact. energy: -0.824 local terms energy: -142.777181 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -483.391660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.391660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.241825 (E_RNA) where: Base-Base interactions energy: -358.399 where: short stacking energy: -129.770 Base-Backbone interact. energy: 1.285 local terms energy: -128.127897 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -37.157 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -492.338087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.338087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912048 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -134.304 Base-Backbone interact. energy: 1.799 local terms energy: -141.061338 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -580.689413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.298468 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.009 local terms energy: -156.499994 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.690 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: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -585.518969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957408 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.122 local terms energy: -167.116417 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -575.420291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849209 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.127 local terms energy: -158.370525 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.021 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -567.672386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790910 (E_RNA) where: Base-Base interactions energy: -406.077 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.003 local terms energy: -161.711170 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.821 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -572.422987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.422987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.481077 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.026 local terms energy: -161.029398 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -50.441 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -504.216593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.216593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.818449 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.252 local terms energy: -137.803746 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -505.609995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.609995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.403908 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -145.968 Base-Backbone interact. energy: 4.564 local terms energy: -130.736241 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -494.549548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.079364 (E_RNA) where: Base-Base interactions energy: -365.923 where: short stacking energy: -135.478 Base-Backbone interact. energy: 0.264 local terms energy: -132.420454 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 3.530 (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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -476.165406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.165406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.289907 (E_RNA) where: Base-Base interactions energy: -359.286 where: short stacking energy: -134.493 Base-Backbone interact. energy: -0.313 local terms energy: -117.690842 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -489.339138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.339138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.183562 (E_RNA) where: Base-Base interactions energy: -361.728 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.700 local terms energy: -128.755551 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.844 (S_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: 204 Temperature: 0.900000 Total energy: -589.394728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690056 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.001 local terms energy: -158.072479 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -584.478186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.747603 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.001 local terms energy: -155.534921 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -574.972163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167331 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.002 local terms energy: -155.362472 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -570.377973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.695419 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.069 local terms energy: -151.178642 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -574.124343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389214 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.001 local terms energy: -153.493134 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -516.134963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.134963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.327938 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.361 local terms energy: -133.978801 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -512.515859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846270 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -134.699 Base-Backbone interact. energy: 3.063 local terms energy: -142.092006 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -485.523073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.523073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687108 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -134.875 Base-Backbone interact. energy: 1.585 local terms energy: -129.904184 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -497.703602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.703602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.029815 (E_RNA) where: Base-Base interactions energy: -360.644 where: short stacking energy: -135.180 Base-Backbone interact. energy: 0.114 local terms energy: -138.498854 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -480.045945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.045945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.677971 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -133.117 Base-Backbone interact. energy: 3.582 local terms energy: -132.809951 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -39.523 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: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -582.717640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816499 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.122 local terms energy: -157.883649 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.220 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -584.622382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.073969 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.001 local terms energy: -156.783182 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -576.910537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532334 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.002 local terms energy: -157.338546 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -584.314071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.784815 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.001 local terms energy: -148.633662 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -48.401 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -550.793513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.793513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016105 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.000 local terms energy: -147.065166 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -46.449 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: 205 Temperature: 1.150000 Total energy: -511.441031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.441031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.939731 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -141.874 Base-Backbone interact. energy: 0.656 local terms energy: -131.558712 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -512.565909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.565909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.804651 (E_RNA) where: Base-Base interactions energy: -376.288 where: short stacking energy: -144.145 Base-Backbone interact. energy: 2.019 local terms energy: -142.535259 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 4.239 (S_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: 205 Temperature: 1.250000 Total energy: -498.090886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.090886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.582507 (E_RNA) where: Base-Base interactions energy: -362.691 where: short stacking energy: -133.611 Base-Backbone interact. energy: -1.339 local terms energy: -135.552337 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -477.799019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.799019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.600559 (E_RNA) where: Base-Base interactions energy: -350.804 where: short stacking energy: -129.042 Base-Backbone interact. energy: 3.329 local terms energy: -135.125461 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -489.473904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.473904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.178162 (E_RNA) where: Base-Base interactions energy: -361.499 where: short stacking energy: -129.515 Base-Backbone interact. energy: 5.279 local terms energy: -134.958882 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -595.814929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.936044 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.000 local terms energy: -169.576566 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.769 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -580.765980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.148165 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.169 local terms energy: -158.230059 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -584.525023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.525023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772555 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.000 local terms energy: -160.070905 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -570.971877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398792 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.125 local terms energy: -155.366342 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -554.933240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.933240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192076 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.004 local terms energy: -155.786762 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.590 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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -516.276844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.816514 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -147.098 Base-Backbone interact. energy: 0.069 local terms energy: -130.464772 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -494.748254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.748254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.629042 (E_RNA) where: Base-Base interactions energy: -358.559 where: short stacking energy: -130.969 Base-Backbone interact. energy: 2.264 local terms energy: -143.334569 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 4.881 (S_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: 206 Temperature: 1.250000 Total energy: -506.933045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.933045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.537656 (E_RNA) where: Base-Base interactions energy: -371.187 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.947 local terms energy: -135.403368 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -38.271 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -488.296703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.296703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774156 (E_RNA) where: Base-Base interactions energy: -356.653 where: short stacking energy: -133.705 Base-Backbone interact. energy: 0.799 local terms energy: -132.920818 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -475.457986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.457986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.142417 (E_RNA) where: Base-Base interactions energy: -357.155 where: short stacking energy: -133.483 Base-Backbone interact. energy: 0.077 local terms energy: -119.063911 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -38.786 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -595.547919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.547919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886257 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.000 local terms energy: -170.600179 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -592.072403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564997 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.006 local terms energy: -163.440771 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.428 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -581.346108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451197 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.427 local terms energy: -157.880091 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -51.092 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -571.166937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.804847 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.005 local terms energy: -151.058703 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.154 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: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -556.538020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.538020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954817 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.011 local terms energy: -147.979769 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.132 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: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -511.370274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.198711 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -143.423 Base-Backbone interact. energy: 1.574 local terms energy: -138.441320 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -506.219409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.219409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.722853 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.350 local terms energy: -134.300429 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -497.402359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.402359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652528 (E_RNA) where: Base-Base interactions energy: -366.597 where: short stacking energy: -134.932 Base-Backbone interact. energy: 1.810 local terms energy: -133.865214 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -495.731858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.731858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.989083 (E_RNA) where: Base-Base interactions energy: -366.505 where: short stacking energy: -134.176 Base-Backbone interact. energy: 1.407 local terms energy: -133.890479 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -465.908794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.908794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.832399 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -139.068 Base-Backbone interact. energy: 0.521 local terms energy: -118.109103 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -586.958198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.958198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046104 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.000 local terms energy: -162.785899 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.996 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -590.033402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.129240 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.003 local terms energy: -161.608348 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.149 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -587.001360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.001360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258648 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.000 local terms energy: -163.510792 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -564.349990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.349990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786141 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.003 local terms energy: -155.928808 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -559.454047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527355 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.069 local terms energy: -148.647644 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -523.747610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.747610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.276435 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -141.766 Base-Backbone interact. energy: 4.404 local terms energy: -145.107644 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -512.138848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.138848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.777334 (E_RNA) where: Base-Base interactions energy: -375.503 where: short stacking energy: -142.721 Base-Backbone interact. energy: 1.321 local terms energy: -138.595713 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -41.462 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -489.923296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.923296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.123831 (E_RNA) where: Base-Base interactions energy: -357.406 where: short stacking energy: -130.560 Base-Backbone interact. energy: -1.020 local terms energy: -133.698655 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -478.813302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.813302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.210450 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -132.608 Base-Backbone interact. energy: 0.032 local terms energy: -131.207342 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -472.161218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.161218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.888752 (E_RNA) where: Base-Base interactions energy: -356.442 where: short stacking energy: -134.438 Base-Backbone interact. energy: 0.777 local terms energy: -121.223896 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -588.745371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.745371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.226044 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.014 local terms energy: -163.649868 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.256 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: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -579.623689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.623689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.050662 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.003 local terms energy: -155.027373 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -48.305 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -575.900983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221334 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.003 local terms energy: -165.393677 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -563.865782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060846 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.026 local terms energy: -143.205806 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -50.766 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -562.316158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.316158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912226 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.007 local terms energy: -149.602275 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.709 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -530.988659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.481186 (E_RNA) where: Base-Base interactions energy: -390.795 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.682 local terms energy: -140.004479 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -518.357925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.357925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944183 (E_RNA) where: Base-Base interactions energy: -379.172 where: short stacking energy: -142.878 Base-Backbone interact. energy: 3.526 local terms energy: -143.298151 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -487.851149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818879 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -136.292 Base-Backbone interact. energy: -0.045 local terms energy: -130.965103 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -477.043231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.043231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.284224 (E_RNA) where: Base-Base interactions energy: -351.436 where: short stacking energy: -126.010 Base-Backbone interact. energy: 0.332 local terms energy: -130.179918 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -481.439007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.439007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.560796 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -134.877 Base-Backbone interact. energy: 1.474 local terms energy: -124.534536 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -583.406931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593490 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.216 local terms energy: -164.495231 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.372 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -590.231889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287982 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.027 local terms energy: -161.911532 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -569.483193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850691 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.001 local terms energy: -151.629346 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -572.201790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583595 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.130 local terms energy: -155.361049 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.027 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -523.325074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.182171 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -139.446 Base-Backbone interact. energy: 0.069 local terms energy: -147.600356 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -569.571464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231083 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.005 local terms energy: -158.286146 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -519.117149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.117149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.354708 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -134.098 Base-Backbone interact. energy: 0.310 local terms energy: -142.518833 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -507.475276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.475276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836761 (E_RNA) where: Base-Base interactions energy: -364.232 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.468 local terms energy: -144.136621 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -478.670675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.670675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.019853 (E_RNA) where: Base-Base interactions energy: -349.659 where: short stacking energy: -127.611 Base-Backbone interact. energy: 0.009 local terms energy: -134.370015 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -479.998909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.754120 (E_RNA) where: Base-Base interactions energy: -351.543 where: short stacking energy: -131.003 Base-Backbone interact. energy: 1.013 local terms energy: -130.224621 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -591.192366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290856 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.000 local terms energy: -159.047422 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -52.336 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -584.260606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657437 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.587 local terms energy: -166.427616 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.322 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: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -586.554786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.554786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923180 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.001 local terms energy: -160.444566 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -563.431323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.431323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873671 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.002 local terms energy: -149.737016 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -528.233822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.726187 (E_RNA) where: Base-Base interactions energy: -379.760 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.664 local terms energy: -148.302414 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -43.136 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: 211 Temperature: 1.150000 Total energy: -561.648454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043794 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.013 local terms energy: -147.280141 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 1.395 (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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -509.821330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.821330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.927507 (E_RNA) where: Base-Base interactions energy: -385.407 where: short stacking energy: -139.223 Base-Backbone interact. energy: -1.545 local terms energy: -123.975014 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -37.753 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: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -494.106444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.106444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.348805 (E_RNA) where: Base-Base interactions energy: -369.606 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.923 local terms energy: -127.819551 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 4.242 (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: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -481.481434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.481434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.591035 (E_RNA) where: Base-Base interactions energy: -358.409 where: short stacking energy: -132.557 Base-Backbone interact. energy: 2.068 local terms energy: -127.249990 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -475.949347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.949347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.910212 (E_RNA) where: Base-Base interactions energy: -352.730 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.650 local terms energy: -126.530798 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 3.961 (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: 212 Temperature: 0.900000 Total energy: -595.810963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.810963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.960215 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.124 local terms energy: -168.587695 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -577.718917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.056145 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.002 local terms energy: -155.937390 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.152 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -570.842082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.842082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012863 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.001 local terms energy: -160.108388 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -578.965540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347193 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.003 local terms energy: -154.042170 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -564.783702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491481 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.009 local terms energy: -151.638003 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -515.041510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.041510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.059728 (E_RNA) where: Base-Base interactions energy: -369.668 where: short stacking energy: -135.466 Base-Backbone interact. energy: 0.838 local terms energy: -147.229909 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -517.706478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.706478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.260231 (E_RNA) where: Base-Base interactions energy: -376.686 where: short stacking energy: -127.631 Base-Backbone interact. energy: 0.233 local terms energy: -141.807257 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -490.686512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.686512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.654622 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -134.353 Base-Backbone interact. energy: -1.269 local terms energy: -123.372865 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -484.471767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.471767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.405930 (E_RNA) where: Base-Base interactions energy: -339.638 where: short stacking energy: -124.390 Base-Backbone interact. energy: 2.530 local terms energy: -149.297532 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -468.892112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.892112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.932575 (E_RNA) where: Base-Base interactions energy: -352.876 where: short stacking energy: -128.048 Base-Backbone interact. energy: 0.145 local terms energy: -118.201795 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -598.779578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.112249 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.000 local terms energy: -168.828268 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -51.452 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: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -580.220571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.399890 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.002 local terms energy: -161.142948 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -585.801508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.801508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.138765 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.637 local terms energy: -163.610117 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -579.739575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903140 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.001 local terms energy: -161.617711 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -575.323757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763931 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.000 local terms energy: -156.413074 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.139 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -520.686778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.686778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.073326 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.817 local terms energy: -143.127128 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -510.045632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.045632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541614 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -143.721 Base-Backbone interact. energy: 5.756 local terms energy: -129.002953 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -38.838 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -498.803519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.803519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.906394 (E_RNA) where: Base-Base interactions energy: -375.145 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.499 local terms energy: -126.261474 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 3.103 (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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -478.175643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.175643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.245451 (E_RNA) where: Base-Base interactions energy: -352.763 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.394 local terms energy: -126.087615 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -490.606082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.311584 (E_RNA) where: Base-Base interactions energy: -357.051 where: short stacking energy: -133.757 Base-Backbone interact. energy: -0.433 local terms energy: -134.827836 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -591.652161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.652161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872299 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.001 local terms energy: -161.685328 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -577.414558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.624967 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.005 local terms energy: -157.820407 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -579.576338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.576338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830897 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.012 local terms energy: -157.570947 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -51.853 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -580.770086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.770086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.209666 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.239 local terms energy: -161.237999 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.794 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -568.785186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.211177 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.002 local terms energy: -156.322313 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -516.253661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.253661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.617408 (E_RNA) where: Base-Base interactions energy: -368.718 where: short stacking energy: -141.135 Base-Backbone interact. energy: -1.251 local terms energy: -148.648237 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -524.684087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.684087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456419 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -142.264 Base-Backbone interact. energy: 0.273 local terms energy: -139.340079 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -489.135761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.135761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.229652 (E_RNA) where: Base-Base interactions energy: -362.118 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.203 local terms energy: -130.909228 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -481.889409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.249703 (E_RNA) where: Base-Base interactions energy: -361.614 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.003 local terms energy: -123.632219 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -440.279074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.279074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.737145 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.659 local terms energy: -116.124108 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -590.820835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.820835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962845 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.000 local terms energy: -160.449821 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -582.425536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751440 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.002 local terms energy: -163.058459 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -51.442 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -573.888380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999750 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.001 local terms energy: -148.609563 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.701 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: 215 Temperature: 1.050000 Total energy: -567.683026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.683026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806161 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.004 local terms energy: -149.952684 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.392 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -570.683724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.901863 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.002 local terms energy: -155.165981 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -52.101 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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -525.343897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.343897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.523203 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -143.815 Base-Backbone interact. energy: 2.860 local terms energy: -139.951285 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -40.674 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -511.857320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.857320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.656841 (E_RNA) where: Base-Base interactions energy: -372.071 where: short stacking energy: -140.020 Base-Backbone interact. energy: 0.595 local terms energy: -142.180683 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.767 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -485.555973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.555973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.062542 (E_RNA) where: Base-Base interactions energy: -353.024 where: short stacking energy: -135.370 Base-Backbone interact. energy: 0.594 local terms energy: -135.632740 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -473.558719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.598830 (E_RNA) where: Base-Base interactions energy: -353.505 where: short stacking energy: -125.125 Base-Backbone interact. energy: 1.881 local terms energy: -123.974981 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -461.185970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.185970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.768107 (E_RNA) where: Base-Base interactions energy: -344.118 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.577 local terms energy: -123.073263 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 6.582 (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: 216 Temperature: 0.900000 Total energy: -586.541875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.853809 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.069 local terms energy: -164.974610 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -587.180816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.180816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.564112 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.363 local terms energy: -161.255029 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -574.664109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.664109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957073 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -163.531 Base-Backbone interact. energy: 0.201 local terms energy: -156.545880 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.387 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: 216 Temperature: 1.050000 Total energy: -572.072309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.481766 (E_RNA) where: Base-Base interactions energy: -415.814 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.013 local terms energy: -156.653874 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -564.023462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683148 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.000 local terms energy: -158.081543 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -519.973073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.973073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.420563 (E_RNA) where: Base-Base interactions energy: -371.841 where: short stacking energy: -138.844 Base-Backbone interact. energy: -0.431 local terms energy: -148.148478 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -488.140647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.140647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443340 (E_RNA) where: Base-Base interactions energy: -349.245 where: short stacking energy: -128.436 Base-Backbone interact. energy: -0.256 local terms energy: -139.942048 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -38.927 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -509.116626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.116626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.607935 (E_RNA) where: Base-Base interactions energy: -375.369 where: short stacking energy: -138.880 Base-Backbone interact. energy: 0.730 local terms energy: -134.969438 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -39.611 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -487.189800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.572378 (E_RNA) where: Base-Base interactions energy: -351.258 where: short stacking energy: -127.531 Base-Backbone interact. energy: -1.233 local terms energy: -141.081995 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 6.383 (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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -474.567432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.567432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.673208 (E_RNA) where: Base-Base interactions energy: -351.742 where: short stacking energy: -128.541 Base-Backbone interact. energy: 1.170 local terms energy: -125.101232 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -595.544220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887101 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.001 local terms energy: -168.417531 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -51.027 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -576.326340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730062 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.003 local terms energy: -155.916100 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -581.971515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.971515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162712 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.291 local terms energy: -148.538724 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -584.584104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.584104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097143 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.007 local terms energy: -163.587142 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.128 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -559.324310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505386 (E_RNA) where: Base-Base interactions energy: -415.067 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.001 local terms energy: -144.437489 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -505.826252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.826252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.887470 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -139.233 Base-Backbone interact. energy: -1.579 local terms energy: -135.913167 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 2.061 (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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -509.233086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.233086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.088826 (E_RNA) where: Base-Base interactions energy: -370.606 where: short stacking energy: -137.356 Base-Backbone interact. energy: 3.948 local terms energy: -143.430330 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -39.621 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -499.775614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.775614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.593448 (E_RNA) where: Base-Base interactions energy: -380.844 where: short stacking energy: -142.467 Base-Backbone interact. energy: -1.193 local terms energy: -119.556828 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -470.739980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.739980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.259521 (E_RNA) where: Base-Base interactions energy: -343.978 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.328 local terms energy: -129.953651 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -484.458714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.458714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.959897 (E_RNA) where: Base-Base interactions energy: -354.477 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.101 local terms energy: -131.381673 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -586.892208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.892208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365400 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.002 local terms energy: -171.934825 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -51.393 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: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -585.529138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033337 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.001 local terms energy: -154.627651 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -576.741555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.741555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.303241 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.003 local terms energy: -158.807225 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -576.785971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.785971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267278 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.000 local terms energy: -159.931884 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -48.973 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -561.301464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.712626 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.001 local terms energy: -156.332221 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -49.669 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -507.584743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.584743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327718 (E_RNA) where: Base-Base interactions energy: -373.484 where: short stacking energy: -143.707 Base-Backbone interact. energy: -1.570 local terms energy: -136.273975 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 3.743 (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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -501.634042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.634042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.507466 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -140.282 Base-Backbone interact. energy: -1.035 local terms energy: -125.806593 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -487.279647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123330 (E_RNA) where: Base-Base interactions energy: -353.405 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.147 local terms energy: -137.571227 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.457 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -486.529572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.529572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.207306 (E_RNA) where: Base-Base interactions energy: -363.910 where: short stacking energy: -134.165 Base-Backbone interact. energy: -0.056 local terms energy: -125.240951 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -461.690513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.690513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.733363 (E_RNA) where: Base-Base interactions energy: -346.175 where: short stacking energy: -128.250 Base-Backbone interact. energy: -0.063 local terms energy: -118.494663 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -594.865282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191533 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.001 local terms energy: -165.419399 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.549 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: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -591.790638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.054235 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.584 local terms energy: -161.893846 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.025 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: 219 Temperature: 1.000000 Total energy: -585.783204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119955 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.001 local terms energy: -157.386933 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -571.758527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937110 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.001 local terms energy: -157.793363 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.038 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -569.272092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.272092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.561996 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.000 local terms energy: -156.041445 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -505.286827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.286827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271705 (E_RNA) where: Base-Base interactions energy: -370.847 where: short stacking energy: -133.630 Base-Backbone interact. energy: 0.202 local terms energy: -136.626799 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 1.985 (S_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: 219 Temperature: 1.200000 Total energy: -513.827677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.827677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.878262 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -143.094 Base-Backbone interact. energy: 4.559 local terms energy: -143.188816 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -495.520640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.520640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.971398 (E_RNA) where: Base-Base interactions energy: -373.091 where: short stacking energy: -140.333 Base-Backbone interact. energy: 4.495 local terms energy: -128.375120 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -41.934 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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -491.636274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.636274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.330650 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -135.738 Base-Backbone interact. energy: 0.459 local terms energy: -127.863809 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -471.942143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.942143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.340331 (E_RNA) where: Base-Base interactions energy: -346.781 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.453 local terms energy: -127.105954 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 2.398 (S_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: 220 Temperature: 0.900000 Total energy: -588.969823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148918 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.042 local terms energy: -162.682114 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -586.699103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823732 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.001 local terms energy: -165.915986 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -48.907 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -578.197052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228885 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.000 local terms energy: -161.196518 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -573.657108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.876957 (E_RNA) where: Base-Base interactions energy: -418.596 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.001 local terms energy: -155.280641 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -577.777655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.241428 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.010 local terms energy: -168.034309 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.288 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -512.534322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.534322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.670451 (E_RNA) where: Base-Base interactions energy: -386.954 where: short stacking energy: -144.180 Base-Backbone interact. energy: -1.305 local terms energy: -127.411815 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 3.136 (S_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: 220 Temperature: 1.200000 Total energy: -498.435285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.435285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.474224 (E_RNA) where: Base-Base interactions energy: -370.015 where: short stacking energy: -134.527 Base-Backbone interact. energy: 6.524 local terms energy: -142.984032 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -497.664509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.664509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.554244 (E_RNA) where: Base-Base interactions energy: -375.712 where: short stacking energy: -141.115 Base-Backbone interact. energy: 0.748 local terms energy: -130.589422 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -468.268188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.268188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594746 (E_RNA) where: Base-Base interactions energy: -356.429 where: short stacking energy: -123.411 Base-Backbone interact. energy: 8.514 local terms energy: -120.679244 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -471.780438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.780438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.688820 (E_RNA) where: Base-Base interactions energy: -341.599 where: short stacking energy: -126.391 Base-Backbone interact. energy: 1.187 local terms energy: -134.832106 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -591.138541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.138541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191159 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -169.056 Base-Backbone interact. energy: 0.943 local terms energy: -159.378895 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -592.504380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895091 (E_RNA) where: Base-Base interactions energy: -431.701 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.006 local terms energy: -161.188118 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -583.698841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.766819 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.001 local terms energy: -155.130167 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -578.714153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395233 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.041 local terms energy: -166.656628 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -569.488546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.488546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826907 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.041 local terms energy: -155.664891 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -523.484562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.484562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.954918 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.279 local terms energy: -135.177183 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -505.965607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.965607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.432050 (E_RNA) where: Base-Base interactions energy: -369.701 where: short stacking energy: -139.850 Base-Backbone interact. energy: 0.444 local terms energy: -138.175432 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -39.793 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -486.003254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.003254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.642163 (E_RNA) where: Base-Base interactions energy: -366.849 where: short stacking energy: -136.911 Base-Backbone interact. energy: 1.962 local terms energy: -123.754420 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -475.692069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.692069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.586583 (E_RNA) where: Base-Base interactions energy: -350.152 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.322 local terms energy: -131.112682 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 5.895 (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: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -458.164576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.164576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.211114 (E_RNA) where: Base-Base interactions energy: -335.755 where: short stacking energy: -123.104 Base-Backbone interact. energy: 3.235 local terms energy: -128.675221 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -593.944893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.055444 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.002 local terms energy: -163.538062 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.937 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -587.498347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833545 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -165.131 Base-Backbone interact. energy: 0.113 local terms energy: -161.762755 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.732 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: 222 Temperature: 1.000000 Total energy: -581.738154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.738154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.834679 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.003 local terms energy: -159.891192 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -582.621119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.824806 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.156 local terms energy: -162.293591 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -52.266 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: 222 Temperature: 1.100000 Total energy: -570.379966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619328 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.719762 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -530.693444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.693444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.433894 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -145.445 Base-Backbone interact. energy: 1.868 local terms energy: -144.442658 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -495.978606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.978606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.164491 (E_RNA) where: Base-Base interactions energy: -372.480 where: short stacking energy: -134.813 Base-Backbone interact. energy: 0.067 local terms energy: -126.752189 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 3.186 (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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -499.481623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.481623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.616286 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -134.829 Base-Backbone interact. energy: 0.089 local terms energy: -141.824437 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -38.877 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -483.595350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.595350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.916062 (E_RNA) where: Base-Base interactions energy: -354.556 where: short stacking energy: -124.073 Base-Backbone interact. energy: 2.292 local terms energy: -132.652598 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -474.504209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.504209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.417337 (E_RNA) where: Base-Base interactions energy: -353.192 where: short stacking energy: -133.567 Base-Backbone interact. energy: 0.025 local terms energy: -125.250225 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -595.732470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882164 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.000 local terms energy: -172.703074 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -51.610 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -585.088435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451897 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.009 local terms energy: -159.941372 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -574.511562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616869 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.009 local terms energy: -159.828260 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.682 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -569.287134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310428 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -160.222 Base-Backbone interact. energy: 0.633 local terms energy: -151.435168 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -579.047262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731099 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.001 local terms energy: -161.761267 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -517.653103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.653103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.352560 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -142.713 Base-Backbone interact. energy: 2.276 local terms energy: -129.433730 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -509.216238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.216238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.735979 (E_RNA) where: Base-Base interactions energy: -381.297 where: short stacking energy: -143.739 Base-Backbone interact. energy: 1.474 local terms energy: -130.913473 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 1.520 (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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -476.561624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.561624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.154198 (E_RNA) where: Base-Base interactions energy: -354.107 where: short stacking energy: -127.950 Base-Backbone interact. energy: -0.514 local terms energy: -123.532394 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -488.221628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.221628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.250843 (E_RNA) where: Base-Base interactions energy: -364.307 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.743 local terms energy: -124.200892 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -39.361 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -464.503416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.503416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.345683 (E_RNA) where: Base-Base interactions energy: -351.191 where: short stacking energy: -130.674 Base-Backbone interact. energy: -0.347 local terms energy: -119.923026 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -592.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021335 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.173 local terms energy: -165.253732 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.559 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -586.907635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061112 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.003 local terms energy: -160.880384 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -579.395813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.491806 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.043 local terms energy: -158.303412 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -573.945305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.945305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.076220 (E_RNA) where: Base-Base interactions energy: -412.169 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.003 local terms energy: -162.904254 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -566.010097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.010097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483214 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.008 local terms energy: -156.533899 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -523.301100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.301100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.074414 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -143.352 Base-Backbone interact. energy: 0.903 local terms energy: -144.243629 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -491.673696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.673696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.624601 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -139.595 Base-Backbone interact. energy: 2.806 local terms energy: -136.654693 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -498.935463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.202316 (E_RNA) where: Base-Base interactions energy: -370.839 where: short stacking energy: -139.166 Base-Backbone interact. energy: 0.016 local terms energy: -129.378637 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -488.198052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.198052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.407871 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -143.503 Base-Backbone interact. energy: 0.685 local terms energy: -115.392580 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -470.628475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.628475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.938521 (E_RNA) where: Base-Base interactions energy: -340.776 where: short stacking energy: -110.522 Base-Backbone interact. energy: 0.210 local terms energy: -131.372588 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.310 (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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -591.634353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.057229 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.002 local terms energy: -167.399363 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.837 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: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -586.476888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.652543 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.042 local terms energy: -163.580947 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -581.407178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.407178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868141 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.000 local terms energy: -160.926156 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -575.978232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317539 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.238 local terms energy: -153.895271 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -553.355068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.355068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.735898 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -157.240 Base-Backbone interact. energy: 0.045 local terms energy: -144.318203 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -511.112079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.112079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187352 (E_RNA) where: Base-Base interactions energy: -375.386 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.438 local terms energy: -136.363332 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -40.021 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -514.938440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.938440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.450266 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -142.608 Base-Backbone interact. energy: -1.942 local terms energy: -130.915551 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -493.048559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.483110 (E_RNA) where: Base-Base interactions energy: -369.662 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.228 local terms energy: -123.593234 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -494.363960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.363960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.994821 (E_RNA) where: Base-Base interactions energy: -368.720 where: short stacking energy: -136.068 Base-Backbone interact. energy: 3.868 local terms energy: -130.655832 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -476.566942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.566942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.451455 (E_RNA) where: Base-Base interactions energy: -352.514 where: short stacking energy: -129.484 Base-Backbone interact. energy: 1.363 local terms energy: -127.301117 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -597.209334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.429671 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.001 local terms energy: -169.299369 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -585.735369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.735369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966406 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.041 local terms energy: -157.793679 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.441 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.849909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043329 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.156 local terms energy: -157.746842 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -570.786924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.786924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.823469 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.003 local terms energy: -146.206524 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.612 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: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -561.929024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251399 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.006 local terms energy: -152.019801 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -515.814012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.814012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.949964 (E_RNA) where: Base-Base interactions energy: -391.286 where: short stacking energy: -143.322 Base-Backbone interact. energy: 0.447 local terms energy: -126.111627 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 1.136 (S_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: 226 Temperature: 1.200000 Total energy: -497.914253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.914253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.375226 (E_RNA) where: Base-Base interactions energy: -368.257 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.261 local terms energy: -133.857343 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 4.461 (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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -505.702122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.702122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046169 (E_RNA) where: Base-Base interactions energy: -363.297 where: short stacking energy: -137.373 Base-Backbone interact. energy: 1.273 local terms energy: -144.021628 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -39.608 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -485.009226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.009226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.302307 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -128.815 Base-Backbone interact. energy: 2.385 local terms energy: -131.409949 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 4.293 (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: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -479.613033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.613033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.358413 (E_RNA) where: Base-Base interactions energy: -352.818 where: short stacking energy: -135.146 Base-Backbone interact. energy: 2.935 local terms energy: -133.475397 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -599.429067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.991581 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.123 local terms energy: -168.340039 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -582.314661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624669 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.289 local terms energy: -161.928645 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.460 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -580.042414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.042414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351259 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.000 local terms energy: -162.187398 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.521 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -571.293833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.293833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493400 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.158 local terms energy: -143.679808 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -568.295534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.295534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.773105 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.003 local terms energy: -150.795232 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.183 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -514.267359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.350393 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -142.944 Base-Backbone interact. energy: 0.532 local terms energy: -133.593500 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -503.601525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.306776 (E_RNA) where: Base-Base interactions energy: -368.594 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.467 local terms energy: -136.246583 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -499.051958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.586087 (E_RNA) where: Base-Base interactions energy: -363.406 where: short stacking energy: -138.569 Base-Backbone interact. energy: 0.886 local terms energy: -138.065804 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -465.229587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.229587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.169109 (E_RNA) where: Base-Base interactions energy: -331.157 where: short stacking energy: -125.494 Base-Backbone interact. energy: 0.011 local terms energy: -135.022648 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -38.005 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -483.644482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.644482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.676862 (E_RNA) where: Base-Base interactions energy: -360.880 where: short stacking energy: -131.508 Base-Backbone interact. energy: 1.336 local terms energy: -126.132676 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -596.720272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848449 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.013 local terms energy: -168.657260 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -581.696975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.696975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784442 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.002 local terms energy: -152.573936 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -574.853974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599641 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.000 local terms energy: -162.169774 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.186 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -575.536353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684543 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.002 local terms energy: -149.830368 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -569.846960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235468 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.001 local terms energy: -156.489117 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -516.721443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.721443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607627 (E_RNA) where: Base-Base interactions energy: -376.531 where: short stacking energy: -133.102 Base-Backbone interact. energy: -0.688 local terms energy: -140.388859 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -509.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171079 (E_RNA) where: Base-Base interactions energy: -374.445 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.189 local terms energy: -136.536856 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 1.222 (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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -494.297673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.297673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868910 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.146 local terms energy: -130.246773 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -474.545852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.545852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.087281 (E_RNA) where: Base-Base interactions energy: -351.227 where: short stacking energy: -129.305 Base-Backbone interact. energy: 1.686 local terms energy: -130.053643 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -457.816277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.816277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436034 (E_RNA) where: Base-Base interactions energy: -338.821 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.297 local terms energy: -122.318087 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -593.538555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781341 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.001 local terms energy: -161.347148 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -586.523813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789411 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.240 local terms energy: -160.099313 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.086 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: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -582.787860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.976594 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.041 local terms energy: -163.833000 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.637 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -580.365577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451597 (E_RNA) where: Base-Base interactions energy: -421.458 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.000 local terms energy: -158.993753 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -573.586029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813872 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.247 local terms energy: -153.444231 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -50.440 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -512.478999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.478999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.770684 (E_RNA) where: Base-Base interactions energy: -370.959 where: short stacking energy: -133.308 Base-Backbone interact. energy: 1.170 local terms energy: -142.981635 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -494.112088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.112088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.933469 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -137.873 Base-Backbone interact. energy: 1.029 local terms energy: -126.189603 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -498.747889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.747889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.317875 (E_RNA) where: Base-Base interactions energy: -375.514 where: short stacking energy: -137.407 Base-Backbone interact. energy: 0.358 local terms energy: -124.161755 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -36.476 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -482.867286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.867286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.714590 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -139.135 Base-Backbone interact. energy: 3.831 local terms energy: -121.863117 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -36.258 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: 229 Temperature: 1.350000 Total energy: -476.533596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.533596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.775987 (E_RNA) where: Base-Base interactions energy: -352.698 where: short stacking energy: -130.529 Base-Backbone interact. energy: 1.858 local terms energy: -128.935845 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -596.541737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814323 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.001 local terms energy: -169.684829 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.700055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851177 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.002 local terms energy: -167.618619 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -581.052909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172235 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.001 local terms energy: -153.291491 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -575.587779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.008698 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.000 local terms energy: -165.415932 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -569.754146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.658355 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -150.605166 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -517.324945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.324945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.193756 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -141.028 Base-Backbone interact. energy: -1.426 local terms energy: -138.333299 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -36.128 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -495.770935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.770935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.281028 (E_RNA) where: Base-Base interactions energy: -366.373 where: short stacking energy: -138.638 Base-Backbone interact. energy: 0.328 local terms energy: -131.658560 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -493.854615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.854615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.681287 (E_RNA) where: Base-Base interactions energy: -366.910 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.190 local terms energy: -131.581517 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 4.827 (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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -479.194376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.194376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969469 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -134.776 Base-Backbone interact. energy: 3.239 local terms energy: -130.035878 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -487.253833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.253833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.631344 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.229 local terms energy: -129.995748 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -589.916872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103669 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.003 local terms energy: -151.213762 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -585.900856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.900856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200264 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.003 local terms energy: -165.740278 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.661 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -580.049077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.049077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434917 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.005 local terms energy: -154.287901 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -570.367096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994384 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.122 local terms energy: -154.915922 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -47.467 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: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -561.022238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.022238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.137425 (E_RNA) where: Base-Base interactions energy: -414.389 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.122 local terms energy: -146.625915 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -514.276693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.276693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.664867 (E_RNA) where: Base-Base interactions energy: -371.663 where: short stacking energy: -136.976 Base-Backbone interact. energy: 0.952 local terms energy: -145.247075 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -516.156370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.156370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.058509 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.426 local terms energy: -141.375282 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 2.902 (S_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: 231 Temperature: 1.250000 Total energy: -497.274647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.274647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.159889 (E_RNA) where: Base-Base interactions energy: -360.612 where: short stacking energy: -130.216 Base-Backbone interact. energy: 0.701 local terms energy: -140.249142 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -491.165075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.185179 (E_RNA) where: Base-Base interactions energy: -353.095 where: short stacking energy: -129.500 Base-Backbone interact. energy: 1.484 local terms energy: -140.574585 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -485.986812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.713558 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.044 local terms energy: -118.198379 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -591.077868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146051 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.002 local terms energy: -166.214226 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -587.488531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828876 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.000 local terms energy: -165.632223 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -573.457540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804952 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.175 local terms energy: -149.881873 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -579.368840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511758 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.002 local terms energy: -151.452723 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -567.185121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.964424 (E_RNA) where: Base-Base interactions energy: -409.126 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.001 local terms energy: -158.837921 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -515.223032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.223032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486978 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -144.783 Base-Backbone interact. energy: -1.075 local terms energy: -131.726807 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -505.651325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.651325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801347 (E_RNA) where: Base-Base interactions energy: -374.565 where: short stacking energy: -148.157 Base-Backbone interact. energy: 1.650 local terms energy: -134.886350 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -490.749006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.749006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.294266 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -143.412 Base-Backbone interact. energy: 4.421 local terms energy: -121.099711 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -472.297481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.310678 (E_RNA) where: Base-Base interactions energy: -353.905 where: short stacking energy: -130.763 Base-Backbone interact. energy: 1.741 local terms energy: -121.146739 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -37.732 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -470.126676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.126676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.259263 (E_RNA) where: Base-Base interactions energy: -367.253 where: short stacking energy: -133.932 Base-Backbone interact. energy: 2.278 local terms energy: -107.284518 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 2.133 (S_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: 233 Temperature: 0.900000 Total energy: -589.106429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544971 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.001 local terms energy: -162.088224 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.443 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -592.806526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888478 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.000 local terms energy: -157.638765 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -52.034 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -578.256417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.256417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086857 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.122 local terms energy: -158.041433 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -578.372275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.640383 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.001 local terms energy: -155.915410 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -563.286440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.286440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030165 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.002 local terms energy: -148.928782 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.800 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -508.862593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.862593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.010129 (E_RNA) where: Base-Base interactions energy: -378.444 where: short stacking energy: -143.797 Base-Backbone interact. energy: -1.227 local terms energy: -132.338528 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -503.371093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.371093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.540238 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -140.385 Base-Backbone interact. energy: 0.011 local terms energy: -135.295785 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -483.154211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.154211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.278760 (E_RNA) where: Base-Base interactions energy: -348.287 where: short stacking energy: -128.067 Base-Backbone interact. energy: -0.186 local terms energy: -139.805509 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -483.976582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.186438 (E_RNA) where: Base-Base interactions energy: -358.528 where: short stacking energy: -135.587 Base-Backbone interact. energy: -1.408 local terms energy: -126.249496 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -481.393227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.393227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.120976 (E_RNA) where: Base-Base interactions energy: -357.006 where: short stacking energy: -134.210 Base-Backbone interact. energy: 0.476 local terms energy: -126.591171 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -588.379775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.379775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669803 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.002 local terms energy: -158.632082 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -587.878019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.878019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120102 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -160.246 Base-Backbone interact. energy: 0.026 local terms energy: -166.080526 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.441 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -573.774743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.774743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337096 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.017 local terms energy: -160.629745 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -574.481668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.866140 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.001 local terms energy: -149.815552 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -560.175379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570611 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.011 local terms energy: -151.798837 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -509.122398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.122398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.360577 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.706 local terms energy: -132.550257 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -499.832459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.832459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.662296 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.513 local terms energy: -139.730917 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -470.256780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.256780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.532043 (E_RNA) where: Base-Base interactions energy: -353.274 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.022 local terms energy: -118.236285 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -483.275317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.275317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.852589 (E_RNA) where: Base-Base interactions energy: -353.076 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.118 local terms energy: -131.658712 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -470.719647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.719647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.676312 (E_RNA) where: Base-Base interactions energy: -354.812 where: short stacking energy: -131.509 Base-Backbone interact. energy: 1.560 local terms energy: -118.424167 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -38.860 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: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -591.918960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258389 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.002 local terms energy: -166.367460 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -584.379007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.472327 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.414473 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -580.853991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237293 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.061 local terms energy: -162.154256 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -572.972502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.385473 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.075 local terms energy: -160.746605 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -548.831377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337035 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.294 local terms energy: -135.757804 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -501.657068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.657068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.919038 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -133.951 Base-Backbone interact. energy: 1.216 local terms energy: -135.610925 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -518.696878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.696878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.080084 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -139.343 Base-Backbone interact. energy: 0.309 local terms energy: -137.295353 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -507.099198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.099198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.092899 (E_RNA) where: Base-Base interactions energy: -374.089 where: short stacking energy: -139.805 Base-Backbone interact. energy: 2.029 local terms energy: -136.032805 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -39.972 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: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -490.101127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.101127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.732788 (E_RNA) where: Base-Base interactions energy: -364.568 where: short stacking energy: -133.844 Base-Backbone interact. energy: 2.713 local terms energy: -129.877381 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -489.960413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.960413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.927184 (E_RNA) where: Base-Base interactions energy: -353.446 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.193 local terms energy: -137.287851 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -38.834 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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -594.855304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.855304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042910 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.863271 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -47.875 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -582.283325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.452354 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.001 local terms energy: -161.517229 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -582.231188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.321029 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.000 local terms energy: -166.980074 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -51.601 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -571.674594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.713436 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.004 local terms energy: -150.720500 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -559.070865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.070865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360167 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.002 local terms energy: -145.390938 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -503.948924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.948924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.049849 (E_RNA) where: Base-Base interactions energy: -367.998 where: short stacking energy: -141.426 Base-Backbone interact. energy: 1.717 local terms energy: -142.768612 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 5.101 (S_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: 236 Temperature: 1.200000 Total energy: -496.525859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.525859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.141386 (E_RNA) where: Base-Base interactions energy: -373.651 where: short stacking energy: -139.691 Base-Backbone interact. energy: 1.432 local terms energy: -125.922338 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -40.421 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -488.256064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.256064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.864993 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -129.232 Base-Backbone interact. energy: 0.726 local terms energy: -129.507495 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -498.383043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.383043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.346516 (E_RNA) where: Base-Base interactions energy: -372.128 where: short stacking energy: -145.342 Base-Backbone interact. energy: 0.880 local terms energy: -128.098348 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -40.224 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: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -479.843013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.843013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.869717 (E_RNA) where: Base-Base interactions energy: -350.555 where: short stacking energy: -126.525 Base-Backbone interact. energy: 0.909 local terms energy: -131.224339 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -587.605399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.605399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.876235 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.001 local terms energy: -165.340636 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -586.053322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.143005 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.003 local terms energy: -161.000583 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.048 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -575.224544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791310 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.122 local terms energy: -157.667687 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -580.305114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.657147 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.001 local terms energy: -158.150309 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -568.665086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894223 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.009 local terms energy: -159.603351 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -52.290 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -513.560866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.560866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.625701 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.162 local terms energy: -132.176614 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -521.415225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.415225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.807520 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -141.695 Base-Backbone interact. energy: 0.054 local terms energy: -130.806933 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -35.904 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -493.101836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.101836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.359928 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.247 local terms energy: -131.689604 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -493.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.421804 (E_RNA) where: Base-Base interactions energy: -354.649 where: short stacking energy: -133.089 Base-Backbone interact. energy: -1.922 local terms energy: -142.851095 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -37.553 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -464.502070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.502070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.311456 (E_RNA) where: Base-Base interactions energy: -338.842 where: short stacking energy: -127.652 Base-Backbone interact. energy: 0.788 local terms energy: -129.257328 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -589.596035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665929 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.000 local terms energy: -163.025754 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.251 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -579.914498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105045 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.001 local terms energy: -158.331828 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -576.838754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271872 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.001 local terms energy: -151.272998 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.916 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: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -574.962308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541079 (E_RNA) where: Base-Base interactions energy: -417.576 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.002 local terms energy: -157.963021 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -566.328345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065595 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.280 local terms energy: -156.732279 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -48.942 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: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -514.702472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.702472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403419 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -141.751 Base-Backbone interact. energy: 1.404 local terms energy: -138.575745 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -513.100530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.100530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.317256 (E_RNA) where: Base-Base interactions energy: -376.785 where: short stacking energy: -139.735 Base-Backbone interact. energy: 3.086 local terms energy: -142.618925 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -510.809307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.809307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.244611 (E_RNA) where: Base-Base interactions energy: -375.952 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.711 local terms energy: -135.581919 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -477.938344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.938344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.106481 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -138.509 Base-Backbone interact. energy: 0.543 local terms energy: -113.955395 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 2.168 (S_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: 238 Temperature: 1.350000 Total energy: -475.015755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.015755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.642223 (E_RNA) where: Base-Base interactions energy: -360.687 where: short stacking energy: -131.536 Base-Backbone interact. energy: 0.981 local terms energy: -117.359877 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -591.400826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570959 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -165.522154 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -590.873987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.873987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479571 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.002 local terms energy: -164.570680 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.438 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -574.803963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.007071 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.002 local terms energy: -160.977066 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -584.256404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.256404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482223 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.003 local terms energy: -163.052107 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -564.846178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.846178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.135183 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.016 local terms energy: -156.479770 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -501.648972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.648972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.373546 (E_RNA) where: Base-Base interactions energy: -368.050 where: short stacking energy: -140.792 Base-Backbone interact. energy: 0.463 local terms energy: -134.786587 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -513.901144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.901144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602029 (E_RNA) where: Base-Base interactions energy: -376.023 where: short stacking energy: -139.718 Base-Backbone interact. energy: 1.291 local terms energy: -139.870413 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -482.110685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.110685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.492435 (E_RNA) where: Base-Base interactions energy: -346.471 where: short stacking energy: -126.531 Base-Backbone interact. energy: 0.894 local terms energy: -137.915121 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -35.761 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -483.782612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.782612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896490 (E_RNA) where: Base-Base interactions energy: -363.615 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.331 local terms energy: -124.950776 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -477.154498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.154498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.544470 (E_RNA) where: Base-Base interactions energy: -365.177 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.558 local terms energy: -113.243035 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 1.390 (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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -585.369187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.369187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556895 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.003 local terms energy: -163.321636 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -580.085502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419132 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.029 local terms energy: -168.299477 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -570.603224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893238 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.002 local terms energy: -151.113316 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -569.672772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822194 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.001 local terms energy: -149.669419 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -566.567738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468086 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.057 local terms energy: -152.875699 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -47.136 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -519.164483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.164483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.426790 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -140.895 Base-Backbone interact. energy: 0.956 local terms energy: -139.303791 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -491.459772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.459772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.844829 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -132.098 Base-Backbone interact. energy: 0.030 local terms energy: -133.091528 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.411 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -499.003667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.003667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.697367 (E_RNA) where: Base-Base interactions energy: -368.492 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.585 local terms energy: -131.619753 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -37.876 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -489.858864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.858864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.510127 (E_RNA) where: Base-Base interactions energy: -360.366 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.399 local terms energy: -130.744673 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -483.757300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.757300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.588334 (E_RNA) where: Base-Base interactions energy: -362.207 where: short stacking energy: -126.289 Base-Backbone interact. energy: 1.614 local terms energy: -128.780693 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -595.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999601 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.241 local terms energy: -170.925126 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -585.495407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662341 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.000 local terms energy: -163.201925 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -572.901454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261625 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.001 local terms energy: -150.639389 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -579.023444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.234797 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.001 local terms energy: -160.515952 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -568.904990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.253340 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.157 local terms energy: -148.821453 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -522.361237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.361237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.959664 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.614 local terms energy: -151.535301 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -482.451704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.451704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.449526 (E_RNA) where: Base-Base interactions energy: -348.792 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.125 local terms energy: -134.533053 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -494.596497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.596497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.320602 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -142.325 Base-Backbone interact. energy: 0.477 local terms energy: -138.588991 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -488.458974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.458974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.388010 (E_RNA) where: Base-Base interactions energy: -357.514 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.331 local terms energy: -132.542837 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -469.662162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.662162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829077 (E_RNA) where: Base-Base interactions energy: -340.483 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.802 local terms energy: -131.064086 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -592.797322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017624 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.002 local terms energy: -167.225732 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.220 (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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -583.186260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421205 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.010 local terms energy: -163.980043 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -575.026004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.026004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358407 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.004 local terms energy: -149.430665 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -583.689880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.689880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945668 (E_RNA) where: Base-Base interactions energy: -417.672 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.575 local terms energy: -165.865559 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -564.970576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.638786 (E_RNA) where: Base-Base interactions energy: -414.536 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.001 local terms energy: -151.102320 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -518.906103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.020046 (E_RNA) where: Base-Base interactions energy: -383.279 where: short stacking energy: -142.059 Base-Backbone interact. energy: 7.166 local terms energy: -142.906834 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -40.361 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -495.637043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.637043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551176 (E_RNA) where: Base-Base interactions energy: -365.489 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.753 local terms energy: -131.309299 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -503.653011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.718411 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -134.312 Base-Backbone interact. energy: 4.732 local terms energy: -135.884493 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -484.791059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.791059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.401095 (E_RNA) where: Base-Base interactions energy: -356.622 where: short stacking energy: -129.298 Base-Backbone interact. energy: -1.319 local terms energy: -127.598101 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -457.352306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.352306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.118519 (E_RNA) where: Base-Base interactions energy: -334.652 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.280 local terms energy: -124.186617 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -590.362569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475044 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.001 local terms energy: -163.291520 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -597.888551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.888551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.035273 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.574 local terms energy: -170.710455 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -52.198 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: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -582.886754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.886754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200154 (E_RNA) where: Base-Base interactions energy: -425.117 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.044 local terms energy: -158.039361 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -52.445 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: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.173913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518092 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.004 local terms energy: -164.655446 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -563.864487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.864487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435962 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.001 local terms energy: -153.301682 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -518.872545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.881350 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -142.067 Base-Backbone interact. energy: 0.230 local terms energy: -138.136680 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -40.465 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -513.609969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.609969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.816051 (E_RNA) where: Base-Base interactions energy: -373.484 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.686 local terms energy: -143.142360 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -497.225017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.225017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.170299 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -140.395 Base-Backbone interact. energy: 0.251 local terms energy: -132.743130 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -487.024298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.024298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.688432 (E_RNA) where: Base-Base interactions energy: -360.931 where: short stacking energy: -131.904 Base-Backbone interact. energy: 0.410 local terms energy: -129.167029 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -446.469975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.469975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.119778 (E_RNA) where: Base-Base interactions energy: -332.844 where: short stacking energy: -122.430 Base-Backbone interact. energy: 2.745 local terms energy: -124.020677 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 7.650 (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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -595.530745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.530745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.619655 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.001 local terms energy: -163.212782 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -584.915421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.915421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.215518 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.020 local terms energy: -158.983468 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.300 (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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -577.386813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.386813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835603 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.360 local terms energy: -163.442274 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.598 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -573.028713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337033 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.001 local terms energy: -147.310235 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.598 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -556.996993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.996993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.030101 (E_RNA) where: Base-Base interactions energy: -402.461 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.003 local terms energy: -154.566573 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -510.186067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.186067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193152 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -135.019 Base-Backbone interact. energy: 0.058 local terms energy: -138.006345 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -508.581526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.581526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.992971 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -140.238 Base-Backbone interact. energy: -1.422 local terms energy: -135.707820 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -499.805482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.215533 (E_RNA) where: Base-Base interactions energy: -367.125 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.981 local terms energy: -133.937162 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -483.420895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.420895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.561832 (E_RNA) where: Base-Base interactions energy: -371.818 where: short stacking energy: -128.593 Base-Backbone interact. energy: 1.330 local terms energy: -114.073685 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -476.871010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.871010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.595681 (E_RNA) where: Base-Base interactions energy: -346.583 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.427 local terms energy: -134.586641 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 4.725 (S_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: 245 Temperature: 0.900000 Total energy: -592.001780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554831 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.001 local terms energy: -170.861882 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -583.727633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049992 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.003 local terms energy: -159.189862 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.317 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -581.972378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.972378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036798 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.211 local terms energy: -163.896460 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.568 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -569.119905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.119905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359096 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.044 local terms energy: -148.103254 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.296 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -558.827326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.827326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976036 (E_RNA) where: Base-Base interactions energy: -407.870 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.042 local terms energy: -151.063941 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -512.034325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.164232 (E_RNA) where: Base-Base interactions energy: -376.878 where: short stacking energy: -139.743 Base-Backbone interact. energy: -0.847 local terms energy: -138.438887 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -504.893565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.158177 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -131.617 Base-Backbone interact. energy: 2.488 local terms energy: -139.260029 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -491.442366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.442366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.829944 (E_RNA) where: Base-Base interactions energy: -362.658 where: short stacking energy: -131.970 Base-Backbone interact. energy: 0.164 local terms energy: -129.336717 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.730 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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -486.566642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.959806 (E_RNA) where: Base-Base interactions energy: -355.943 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.860 local terms energy: -133.032654 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -475.138941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.138941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.781387 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -139.150 Base-Backbone interact. energy: 3.322 local terms energy: -117.659430 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -592.530526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.530526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813376 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.002 local terms energy: -159.451963 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.833 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -584.218897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.218897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.649146 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.004 local terms energy: -164.136537 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.430 (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: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -586.883381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.883381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992796 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.010 local terms energy: -166.322480 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -572.542043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.542043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260565 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.001 local terms energy: -159.068837 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -562.949135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.949135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.216782 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.001 local terms energy: -156.631608 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -507.150700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.150700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.816161 (E_RNA) where: Base-Base interactions energy: -374.330 where: short stacking energy: -141.259 Base-Backbone interact. energy: 3.153 local terms energy: -136.639063 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -491.237783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.237783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.878716 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -142.919 Base-Backbone interact. energy: 0.455 local terms energy: -130.694263 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -509.833198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.833198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.435529 (E_RNA) where: Base-Base interactions energy: -380.826 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.378 local terms energy: -129.231254 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -480.937716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.937716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.524317 (E_RNA) where: Base-Base interactions energy: -353.844 where: short stacking energy: -134.186 Base-Backbone interact. energy: 1.189 local terms energy: -129.869631 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -486.410840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.410840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.096285 (E_RNA) where: Base-Base interactions energy: -357.709 where: short stacking energy: -129.007 Base-Backbone interact. energy: 2.251 local terms energy: -133.183115 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -591.930595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137858 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.000 local terms energy: -160.318029 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -587.966847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.966847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054416 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.046 local terms energy: -166.946227 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -584.745114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117440 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -163.134 Base-Backbone interact. energy: 0.043 local terms energy: -161.361501 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -47.243 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -576.168512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.168512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583539 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.003 local terms energy: -158.519855 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -50.192 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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -558.644002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155622 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.212 local terms energy: -160.546961 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -522.250020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.250020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.744277 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.455 local terms energy: -131.956338 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -39.675 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: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -507.060164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.060164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.044952 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -141.299 Base-Backbone interact. energy: 0.866 local terms energy: -127.673492 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -495.327191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.327191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.836980 (E_RNA) where: Base-Base interactions energy: -360.002 where: short stacking energy: -131.707 Base-Backbone interact. energy: 0.012 local terms energy: -137.846308 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -496.393145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.207315 (E_RNA) where: Base-Base interactions energy: -377.021 where: short stacking energy: -142.387 Base-Backbone interact. energy: 0.666 local terms energy: -120.851837 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.814 (S_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: 247 Temperature: 1.350000 Total energy: -449.356154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.356154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.195238 (E_RNA) where: Base-Base interactions energy: -324.023 where: short stacking energy: -122.159 Base-Backbone interact. energy: 3.544 local terms energy: -135.264727 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -602.675233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.675233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728480 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.000 local terms energy: -167.712144 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -585.897639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.897639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.054873 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.003 local terms energy: -160.814116 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -572.743610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.743610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816924 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.002 local terms energy: -155.253428 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -569.766540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142903 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.004 local terms energy: -157.746677 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.534 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -568.350443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545932 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.001 local terms energy: -154.356878 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -525.036621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.036621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598998 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -145.374 Base-Backbone interact. energy: 2.162 local terms energy: -151.894824 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -496.204362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.204362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.164430 (E_RNA) where: Base-Base interactions energy: -362.554 where: short stacking energy: -136.748 Base-Backbone interact. energy: -1.555 local terms energy: -133.055714 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -505.801981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.801981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.099835 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -134.800 Base-Backbone interact. energy: 0.289 local terms energy: -140.846668 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -492.952297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.384634 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -132.071 Base-Backbone interact. energy: 0.803 local terms energy: -134.758225 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -442.453453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.453453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.097940 (E_RNA) where: Base-Base interactions energy: -322.349 where: short stacking energy: -112.026 Base-Backbone interact. energy: 0.638 local terms energy: -123.588259 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -595.330927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400267 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.001 local terms energy: -164.054588 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -579.387583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476580 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.005 local terms energy: -160.847222 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -588.818156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.818156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953484 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.000 local terms energy: -170.002411 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -571.822980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.029388 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.001 local terms energy: -154.472639 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -564.478805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.478805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.064631 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.005 local terms energy: -148.676326 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -515.898801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.898801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052964 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.258 local terms energy: -142.386204 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -497.772598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.079176 (E_RNA) where: Base-Base interactions energy: -359.437 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.649 local terms energy: -147.993758 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -506.151995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.119573 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.375 local terms energy: -138.605421 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -473.226285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.147628 (E_RNA) where: Base-Base interactions energy: -346.449 where: short stacking energy: -121.141 Base-Backbone interact. energy: 6.232 local terms energy: -135.931371 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -458.936152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.936152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.874993 (E_RNA) where: Base-Base interactions energy: -344.436 where: short stacking energy: -131.466 Base-Backbone interact. energy: -0.816 local terms energy: -115.623062 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -588.537198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884293 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -160.984378 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.347 (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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -595.469635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275751 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.865 local terms energy: -161.368589 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.264 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -584.158404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.472367 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.001 local terms energy: -164.547756 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -572.466318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.466318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602847 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.241 local terms energy: -160.258883 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -565.471493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047511 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.002 local terms energy: -143.494109 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.054 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -496.041239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.041239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.277821 (E_RNA) where: Base-Base interactions energy: -357.148 where: short stacking energy: -133.326 Base-Backbone interact. energy: -0.266 local terms energy: -140.864448 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -511.975516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.975516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.621050 (E_RNA) where: Base-Base interactions energy: -373.779 where: short stacking energy: -143.373 Base-Backbone interact. energy: 1.389 local terms energy: -141.231139 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 1.646 (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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -523.083716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.083716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.348312 (E_RNA) where: Base-Base interactions energy: -375.685 where: short stacking energy: -140.570 Base-Backbone interact. energy: -2.014 local terms energy: -145.649171 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -40.461 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -482.484625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.484625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.924849 (E_RNA) where: Base-Base interactions energy: -354.672 where: short stacking energy: -129.694 Base-Backbone interact. energy: -0.447 local terms energy: -130.806075 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -459.254552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.254552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.308434 (E_RNA) where: Base-Base interactions energy: -353.037 where: short stacking energy: -128.669 Base-Backbone interact. energy: 0.433 local terms energy: -112.064996 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -599.416840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.416840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.651091 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.019 local terms energy: -166.699806 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -588.307136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.307136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.524806 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -163.119 Base-Backbone interact. energy: 0.764 local terms energy: -169.207946 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -578.444512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655348 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.006 local terms energy: -162.827321 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -52.713 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -567.136029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487636 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.001 local terms energy: -154.047123 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -566.620248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.620248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.891753 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.001 local terms energy: -150.716595 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -50.925 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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -504.383435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.383435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669246 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -136.597 Base-Backbone interact. energy: 0.042 local terms energy: -135.810592 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -494.498734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.498734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.793690 (E_RNA) where: Base-Base interactions energy: -368.237 where: short stacking energy: -133.875 Base-Backbone interact. energy: 1.240 local terms energy: -129.797320 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.295 (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: 251 Temperature: 1.250000 Total energy: -476.310830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.310830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022903 (E_RNA) where: Base-Base interactions energy: -354.428 where: short stacking energy: -131.370 Base-Backbone interact. energy: 1.885 local terms energy: -131.480012 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 7.712 (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: 251 Temperature: 1.300000 Total energy: -503.366803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.366803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.752660 (E_RNA) where: Base-Base interactions energy: -365.476 where: short stacking energy: -130.601 Base-Backbone interact. energy: 0.863 local terms energy: -141.026292 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -447.319341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.319341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.107851 (E_RNA) where: Base-Base interactions energy: -337.962 where: short stacking energy: -125.579 Base-Backbone interact. energy: 0.850 local terms energy: -121.996305 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 11.789 (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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -589.708633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.708633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293615 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.004 local terms energy: -157.217262 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -588.282927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.867259 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.003 local terms energy: -164.426686 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -577.254736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420753 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.002 local terms energy: -162.058799 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -579.178748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.482338 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.002 local terms energy: -160.725062 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -568.949647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.505410 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.218 local terms energy: -152.247588 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -510.985828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.985828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617808 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -143.367 Base-Backbone interact. energy: 2.572 local terms energy: -131.876386 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -495.065232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.065232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.597758 (E_RNA) where: Base-Base interactions energy: -369.955 where: short stacking energy: -136.926 Base-Backbone interact. energy: -0.137 local terms energy: -130.505802 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -487.099851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.099851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.457553 (E_RNA) where: Base-Base interactions energy: -368.845 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.555 local terms energy: -118.057481 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -492.196225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.196225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.789947 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -131.760 Base-Backbone interact. energy: -0.584 local terms energy: -129.203013 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -471.223344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.223344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.425013 (E_RNA) where: Base-Base interactions energy: -353.148 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.424 local terms energy: -123.852994 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -10.392 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -596.093027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.093027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.267123 (E_RNA) where: Base-Base interactions energy: -436.747 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.001 local terms energy: -159.518538 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.040 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -589.372741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542913 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.000 local terms energy: -166.470195 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -574.739574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043638 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.007 local terms energy: -163.189710 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -575.849974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.849974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314049 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.005 local terms energy: -160.182341 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -569.036746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.036746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421837 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.002 local terms energy: -155.113924 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.286 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -518.340444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.340444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.500362 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.582 local terms energy: -141.026188 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -504.881224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.424632 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.410 local terms energy: -128.220623 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -478.746421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.746421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.639783 (E_RNA) where: Base-Base interactions energy: -342.350 where: short stacking energy: -131.508 Base-Backbone interact. energy: -0.170 local terms energy: -139.942096 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -465.297374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.297374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.741848 (E_RNA) where: Base-Base interactions energy: -340.014 where: short stacking energy: -124.032 Base-Backbone interact. energy: 2.163 local terms energy: -130.890928 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 3.444 (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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -482.797452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.797452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.890638 (E_RNA) where: Base-Base interactions energy: -373.103 where: short stacking energy: -136.975 Base-Backbone interact. energy: 0.623 local terms energy: -113.410570 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -594.233045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765789 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.001 local terms energy: -166.851869 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -583.294962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.910462 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.005 local terms energy: -161.844673 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -570.061783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.406077 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.001 local terms energy: -158.927017 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.141 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -575.297510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.297510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.744891 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.008 local terms energy: -152.354235 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -573.066247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.066247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699869 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.007 local terms energy: -156.651245 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -504.164570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.164570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.428558 (E_RNA) where: Base-Base interactions energy: -373.340 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.575 local terms energy: -131.513423 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.264 (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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -510.130414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.130414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.144333 (E_RNA) where: Base-Base interactions energy: -375.162 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.254 local terms energy: -136.109664 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -492.714991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.714991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511907 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -140.196 Base-Backbone interact. energy: 1.053 local terms energy: -126.870429 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -489.929371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.929371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.693797 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -135.061 Base-Backbone interact. energy: -1.033 local terms energy: -114.798495 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -464.226338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.226338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.836745 (E_RNA) where: Base-Base interactions energy: -337.045 where: short stacking energy: -119.310 Base-Backbone interact. energy: 2.733 local terms energy: -135.525015 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.257 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -592.523851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777086 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.002 local terms energy: -169.067579 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.438 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -588.434812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567301 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.002 local terms energy: -155.432814 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -576.944922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.944922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305105 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -153.435536 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.655 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -566.172038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406741 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -162.312 Base-Backbone interact. energy: 0.058 local terms energy: -150.782092 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -561.489974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.489974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.816664 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.125 local terms energy: -155.497083 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -506.691364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.691364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.551792 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.263 local terms energy: -142.203373 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -496.385837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.385837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.203075 (E_RNA) where: Base-Base interactions energy: -367.698 where: short stacking energy: -131.080 Base-Backbone interact. energy: -1.192 local terms energy: -130.313934 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.916 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -493.360562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.360562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844838 (E_RNA) where: Base-Base interactions energy: -366.756 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.641 local terms energy: -128.447115 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -482.464616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.464616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.300834 (E_RNA) where: Base-Base interactions energy: -360.484 where: short stacking energy: -134.337 Base-Backbone interact. energy: 0.466 local terms energy: -123.282716 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -452.869620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.089015 (E_RNA) where: Base-Base interactions energy: -342.594 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.130 local terms energy: -113.364740 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -586.105570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664483 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.001 local terms energy: -164.125353 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -583.585294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.585294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.748833 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.001 local terms energy: -162.994389 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.584 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: 256 Temperature: 1.000000 Total energy: -572.608089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.071471 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.284 local terms energy: -154.065256 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.099 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -578.811030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.811030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977467 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.002 local terms energy: -160.032614 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.443 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -551.490683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.818173 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.046 local terms energy: -140.249837 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -47.123 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -510.724043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.724043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.152178 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -135.607 Base-Backbone interact. energy: 3.686 local terms energy: -139.101733 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -496.604905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.604905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.331074 (E_RNA) where: Base-Base interactions energy: -374.862 where: short stacking energy: -132.772 Base-Backbone interact. energy: 2.099 local terms energy: -125.568873 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.726 (S_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: 256 Temperature: 1.250000 Total energy: -508.884511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.884511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.408711 (E_RNA) where: Base-Base interactions energy: -383.820 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.747 local terms energy: -124.841461 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -468.731054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.731054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.781864 (E_RNA) where: Base-Base interactions energy: -340.880 where: short stacking energy: -134.360 Base-Backbone interact. energy: 2.476 local terms energy: -134.377373 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 4.051 (S_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: 256 Temperature: 1.350000 Total energy: -460.950920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.950920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.455398 (E_RNA) where: Base-Base interactions energy: -349.660 where: short stacking energy: -126.482 Base-Backbone interact. energy: 1.374 local terms energy: -118.169378 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -587.242312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643066 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.001 local terms energy: -163.292605 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.512 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -581.128456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426017 (E_RNA) where: Base-Base interactions energy: -423.364 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.006 local terms energy: -158.055855 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -50.196 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -586.949660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317172 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.001 local terms energy: -163.759587 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -52.072 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -579.916787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203819 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.123 local terms energy: -148.935142 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -560.358263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668745 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.001 local terms energy: -148.782598 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -511.127205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.820842 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -136.822 Base-Backbone interact. energy: 0.567 local terms energy: -136.624293 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -506.747858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.747858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.930822 (E_RNA) where: Base-Base interactions energy: -370.197 where: short stacking energy: -139.773 Base-Backbone interact. energy: 1.280 local terms energy: -143.603781 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -473.918455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.918455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.964206 (E_RNA) where: Base-Base interactions energy: -356.648 where: short stacking energy: -134.562 Base-Backbone interact. energy: 0.145 local terms energy: -123.462005 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -476.365693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.365693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.184369 (E_RNA) where: Base-Base interactions energy: -355.180 where: short stacking energy: -134.020 Base-Backbone interact. energy: -1.090 local terms energy: -120.914986 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -451.817822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.817822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.291591 (E_RNA) where: Base-Base interactions energy: -336.273 where: short stacking energy: -122.532 Base-Backbone interact. energy: 2.222 local terms energy: -125.240570 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -33.696 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -599.376803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068140 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.000 local terms energy: -166.760941 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -47.549 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: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -593.601877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741152 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.587 local terms energy: -163.936267 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -581.805199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.805199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.184870 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.000 local terms energy: -159.616986 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -585.380044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668389 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.010 local terms energy: -162.130916 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -51.988 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -566.476715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.476715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780182 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.003 local terms energy: -158.802769 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -507.154509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.154509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.222721 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -135.963 Base-Backbone interact. energy: 0.162 local terms energy: -139.250964 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -39.693 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: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -488.628429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.628429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.711931 (E_RNA) where: Base-Base interactions energy: -350.055 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.082 local terms energy: -139.574934 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 1.084 (S_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: 258 Temperature: 1.250000 Total energy: -497.766558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.766558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.344235 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -135.222 Base-Backbone interact. energy: 1.882 local terms energy: -125.167078 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.356 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -477.303922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.303922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.178857 (E_RNA) where: Base-Base interactions energy: -347.680 where: short stacking energy: -126.420 Base-Backbone interact. energy: 0.059 local terms energy: -130.557758 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -470.542768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.542768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.630511 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -132.619 Base-Backbone interact. energy: 0.797 local terms energy: -130.890888 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -594.551886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.713595 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.002 local terms energy: -162.681030 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -594.218877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284872 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.000 local terms energy: -156.408178 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -580.204723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.204723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.786773 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.156 local terms energy: -158.712983 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.337 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -583.082292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.082292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412083 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.001 local terms energy: -161.419735 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -558.953278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793438 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.001 local terms energy: -154.585028 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.840 (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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -508.249395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.249395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.827257 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.344 local terms energy: -135.154559 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -493.501176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.501176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.511121 (E_RNA) where: Base-Base interactions energy: -355.692 where: short stacking energy: -127.529 Base-Backbone interact. energy: 2.180 local terms energy: -141.998854 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -506.156346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.156346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.217837 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -139.802 Base-Backbone interact. energy: 1.377 local terms energy: -137.835548 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -475.776694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.776694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.091762 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -132.042 Base-Backbone interact. energy: 3.175 local terms energy: -125.751110 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -472.238898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.238898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.661793 (E_RNA) where: Base-Base interactions energy: -365.960 where: short stacking energy: -134.557 Base-Backbone interact. energy: -1.034 local terms energy: -109.668078 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -600.976699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.976699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.138423 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -167.865 Base-Backbone interact. energy: 0.216 local terms energy: -171.620673 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -596.428605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816527 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.001 local terms energy: -173.881569 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.862 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -578.605495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.605495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140735 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.001 local terms energy: -150.099114 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -49.999 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -570.584153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732556 (E_RNA) where: Base-Base interactions energy: -415.854 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.002 local terms energy: -154.876086 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -572.978522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.731522 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.002 local terms energy: -152.724501 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -522.175705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084850 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -145.371 Base-Backbone interact. energy: -1.071 local terms energy: -136.634884 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -494.034587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.071940 (E_RNA) where: Base-Base interactions energy: -357.948 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.213 local terms energy: -136.911698 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -472.219533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.219533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.458274 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.812 local terms energy: -131.599638 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 1.239 (S_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: 260 Temperature: 1.300000 Total energy: -473.683561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.683561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.188434 (E_RNA) where: Base-Base interactions energy: -352.098 where: short stacking energy: -132.691 Base-Backbone interact. energy: -0.152 local terms energy: -123.938372 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 2.505 (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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -420.385354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.385354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.850714 (E_RNA) where: Base-Base interactions energy: -316.689 where: short stacking energy: -112.821 Base-Backbone interact. energy: 1.087 local terms energy: -112.248475 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 7.465 (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: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -586.365798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.365798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815377 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.066 local terms energy: -164.900898 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -593.563688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745746 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.159 local terms energy: -164.315272 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -581.711916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201177 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.000 local terms energy: -163.416675 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.118 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -577.428108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752126 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.047 local terms energy: -152.740693 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.410 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: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -565.079523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.580041 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.014 local terms energy: -157.493755 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -497.652145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.383094 (E_RNA) where: Base-Base interactions energy: -360.061 where: short stacking energy: -129.663 Base-Backbone interact. energy: 0.145 local terms energy: -138.466993 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -499.994534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.994534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.331548 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -135.233 Base-Backbone interact. energy: 2.049 local terms energy: -130.258481 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -491.699572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.699572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.780821 (E_RNA) where: Base-Base interactions energy: -373.091 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.369 local terms energy: -119.320603 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -475.476145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.476145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.359619 (E_RNA) where: Base-Base interactions energy: -346.420 where: short stacking energy: -133.234 Base-Backbone interact. energy: 0.276 local terms energy: -133.215059 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -429.818428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.818428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.222781 (E_RNA) where: Base-Base interactions energy: -308.399 where: short stacking energy: -112.746 Base-Backbone interact. energy: -0.579 local terms energy: -129.245365 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 8.404 (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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -596.174468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.217696 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -167.360 Base-Backbone interact. energy: 0.064 local terms energy: -162.257403 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -587.173375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.173375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587689 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.000 local terms energy: -160.604562 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.378 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -574.135929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.135929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505130 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.008 local terms energy: -160.587760 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -574.129982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386161 (E_RNA) where: Base-Base interactions energy: -413.685 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.700514 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -567.205624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484741 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.001 local terms energy: -147.609584 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -507.528122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.528122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612352 (E_RNA) where: Base-Base interactions energy: -370.186 where: short stacking energy: -135.493 Base-Backbone interact. energy: 1.439 local terms energy: -139.864860 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -514.529605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.529605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.024055 (E_RNA) where: Base-Base interactions energy: -366.928 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.626 local terms energy: -147.470005 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -503.227000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.227000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.279521 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -142.298 Base-Backbone interact. energy: -1.283 local terms energy: -129.080287 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 2.053 (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: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -472.202464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.202464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.623948 (E_RNA) where: Base-Base interactions energy: -350.304 where: short stacking energy: -128.932 Base-Backbone interact. energy: -0.599 local terms energy: -121.721262 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -36.522 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -469.233327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.233327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.311555 (E_RNA) where: Base-Base interactions energy: -343.891 where: short stacking energy: -132.619 Base-Backbone interact. energy: 1.250 local terms energy: -128.671211 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -36.832 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: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -593.330410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493479 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -157.570 Base-Backbone interact. energy: 2.265 local terms energy: -170.238431 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -47.128 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: 263 Temperature: 0.950000 Total energy: -580.630444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.630444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859157 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.292 local terms energy: -164.291347 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.611 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -584.349930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479998 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.001 local terms energy: -163.053222 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -558.634009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.634009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.795293 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.036 local terms energy: -144.592134 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -561.948010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290277 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.001 local terms energy: -151.113270 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -49.535 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -514.247496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.247496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122580 (E_RNA) where: Base-Base interactions energy: -376.944 where: short stacking energy: -141.150 Base-Backbone interact. energy: 3.432 local terms energy: -141.610566 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -41.889 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -484.839815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.839815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.836257 (E_RNA) where: Base-Base interactions energy: -358.579 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.370 local terms energy: -126.887127 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -34.141 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -494.300940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.300940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.682346 (E_RNA) where: Base-Base interactions energy: -368.937 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.646 local terms energy: -127.099174 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -37.908 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -498.955159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.955159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.335001 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -140.878 Base-Backbone interact. energy: 1.041 local terms energy: -118.948411 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -481.027160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.027160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.729901 (E_RNA) where: Base-Base interactions energy: -354.404 where: short stacking energy: -127.551 Base-Backbone interact. energy: -1.007 local terms energy: -128.319042 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -587.106878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491278 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.156 local terms energy: -164.829575 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.032 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -589.677952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.677952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087465 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.014 local terms energy: -168.381171 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -580.517335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.030252 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.001 local terms energy: -162.787329 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.567 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -574.260058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.260058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.423760 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.001 local terms energy: -151.635639 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -523.204335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.204335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.471280 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -138.816 Base-Backbone interact. energy: -0.904 local terms energy: -155.316152 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 1.267 (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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -561.014404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418224 (E_RNA) where: Base-Base interactions energy: -401.240 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.001 local terms energy: -160.177720 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -478.496345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.439327 (E_RNA) where: Base-Base interactions energy: -350.011 where: short stacking energy: -131.668 Base-Backbone interact. energy: 0.112 local terms energy: -130.540464 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -495.561391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.561391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980998 (E_RNA) where: Base-Base interactions energy: -368.582 where: short stacking energy: -136.028 Base-Backbone interact. energy: -0.976 local terms energy: -126.423418 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -36.438 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -499.350243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.350243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.015763 (E_RNA) where: Base-Base interactions energy: -371.386 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.667 local terms energy: -127.963195 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -472.193467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.193467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.776639 (E_RNA) where: Base-Base interactions energy: -350.208 where: short stacking energy: -128.757 Base-Backbone interact. energy: -1.451 local terms energy: -122.118299 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -599.108630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186904 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -163.855003 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -584.568214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.568214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.601254 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.010 local terms energy: -161.228511 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -584.458562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.458562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642811 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.000 local terms energy: -159.998778 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -49.508 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -568.663965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.663965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.065686 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.003 local terms energy: -151.938028 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.670 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: 265 Temperature: 1.100000 Total energy: -520.227218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851918 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.069 local terms energy: -136.091971 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -39.372 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -566.687266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.687266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146570 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.281 local terms energy: -150.621758 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.269 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: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -487.166185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.481447 (E_RNA) where: Base-Base interactions energy: -354.548 where: short stacking energy: -127.860 Base-Backbone interact. energy: 0.180 local terms energy: -134.112690 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -493.067178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.067178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.403580 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -134.850 Base-Backbone interact. energy: 2.107 local terms energy: -132.457421 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 4.336 (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: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -486.697309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.697309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113850 (E_RNA) where: Base-Base interactions energy: -359.236 where: short stacking energy: -127.329 Base-Backbone interact. energy: 1.375 local terms energy: -129.252821 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -456.424558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.424558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.314984 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.576 local terms energy: -116.613491 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 2.890 (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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -595.767715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.767715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.012407 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.006 local terms energy: -166.050457 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -583.842004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070934 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.001 local terms energy: -159.217561 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -50.064 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -582.221506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.221506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.920137 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.001 local terms energy: -163.106321 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -573.830488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.830488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921951 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.001 local terms energy: -152.015214 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -571.686997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984921 (E_RNA) where: Base-Base interactions energy: -421.766 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.001 local terms energy: -150.217059 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -528.356417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.356417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.682746 (E_RNA) where: Base-Base interactions energy: -385.983 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.945 local terms energy: -141.755273 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -508.273654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.273654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.962641 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -133.976 Base-Backbone interact. energy: 1.043 local terms energy: -135.371219 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -482.577041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.650002 (E_RNA) where: Base-Base interactions energy: -355.534 where: short stacking energy: -126.480 Base-Backbone interact. energy: 1.631 local terms energy: -130.746699 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -487.552599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.552599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.831182 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -134.259 Base-Backbone interact. energy: 2.891 local terms energy: -124.043077 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -463.523263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.523263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.895431 (E_RNA) where: Base-Base interactions energy: -338.969 where: short stacking energy: -123.093 Base-Backbone interact. energy: -0.063 local terms energy: -126.863708 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -593.236296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659412 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.001 local terms energy: -166.346537 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -585.483760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.907883 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.083 local terms energy: -166.866594 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -581.265760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.265760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609054 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.000 local terms energy: -163.086827 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.730 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: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -575.217659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860737 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.001 local terms energy: -157.511191 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.757 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -556.745037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.745037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935684 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.000 local terms energy: -155.082735 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -512.086210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.086210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.936846 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.663 local terms energy: -139.087331 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -514.788155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.788155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.141226 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -141.622 Base-Backbone interact. energy: 0.555 local terms energy: -135.216679 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -473.470227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.470227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.326153 (E_RNA) where: Base-Base interactions energy: -348.164 where: short stacking energy: -126.006 Base-Backbone interact. energy: 1.827 local terms energy: -129.989856 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -35.791 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -477.696242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.696242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.422163 (E_RNA) where: Base-Base interactions energy: -353.127 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.411 local terms energy: -124.883652 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -457.395835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.395835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.538826 (E_RNA) where: Base-Base interactions energy: -321.890 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.156 local terms energy: -136.493174 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -588.323530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495236 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.001 local terms energy: -162.283264 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -49.054 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: 268 Temperature: 0.950000 Total energy: -582.567148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.567148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754973 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.157 local terms energy: -163.381623 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -584.445026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.445026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548772 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.002 local terms energy: -155.209086 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -565.658050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837941 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.032 local terms energy: -157.722453 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.117 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -567.989489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270210 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.576 local terms energy: -146.545209 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -51.760 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -519.503687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.503687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.044479 (E_RNA) where: Base-Base interactions energy: -378.623 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.223 local terms energy: -141.881046 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -509.893732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.893732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.943296 (E_RNA) where: Base-Base interactions energy: -367.600 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.595 local terms energy: -142.748692 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -501.263190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.263190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.705980 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.163 local terms energy: -124.826747 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -452.248114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.184761 (E_RNA) where: Base-Base interactions energy: -339.224 where: short stacking energy: -121.877 Base-Backbone interact. energy: 0.907 local terms energy: -119.868058 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 5.937 (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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -458.879396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.879396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.884139 (E_RNA) where: Base-Base interactions energy: -339.710 where: short stacking energy: -119.740 Base-Backbone interact. energy: 2.141 local terms energy: -125.315891 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -591.278503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.278503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700962 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.001 local terms energy: -167.032394 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.243 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -583.932832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.154036 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.001 local terms energy: -153.778412 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.128 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -579.924723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.746114 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.002 local terms energy: -158.932911 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -570.555065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807365 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.576 local terms energy: -149.321990 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -557.423477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.423477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.024248 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.298 local terms energy: -149.284330 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -533.894174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.894174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.379839 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.569 local terms energy: -144.814110 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -496.311308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.678657 (E_RNA) where: Base-Base interactions energy: -364.601 where: short stacking energy: -133.130 Base-Backbone interact. energy: 9.171 local terms energy: -141.249104 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.091 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: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -473.428768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.428768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.209030 (E_RNA) where: Base-Base interactions energy: -353.922 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.748 local terms energy: -120.539604 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -490.930074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.930074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.120820 (E_RNA) where: Base-Base interactions energy: -357.812 where: short stacking energy: -131.942 Base-Backbone interact. energy: 0.705 local terms energy: -135.013483 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -468.792804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.792804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.589170 (E_RNA) where: Base-Base interactions energy: -351.141 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.599 local terms energy: -118.018588 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -584.258213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.258213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.615211 (E_RNA) where: Base-Base interactions energy: -427.997 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.001 local terms energy: -156.637573 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -583.194603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359105 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.001 local terms energy: -156.908287 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -575.211805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314054 (E_RNA) where: Base-Base interactions energy: -415.353 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.005 local terms energy: -159.955280 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.797 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -568.292925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.292925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919614 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.001 local terms energy: -165.625528 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.906 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -557.999319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.790683 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.007 local terms energy: -148.980558 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.791 (S_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: 270 Temperature: 1.150000 Total energy: -498.139259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.139259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922321 (E_RNA) where: Base-Base interactions energy: -364.878 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.649 local terms energy: -136.395523 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 3.783 (S_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: 270 Temperature: 1.200000 Total energy: -503.603725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.603725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.032000 (E_RNA) where: Base-Base interactions energy: -373.143 where: short stacking energy: -142.932 Base-Backbone interact. energy: 2.754 local terms energy: -134.642408 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -507.648154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.877327 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.015 local terms energy: -130.126591 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -37.291 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -486.177117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.810724 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -136.550 Base-Backbone interact. energy: 6.166 local terms energy: -123.106903 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -492.822144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.822144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.658036 (E_RNA) where: Base-Base interactions energy: -368.783 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.107 local terms energy: -124.767807 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -39.831 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -591.209786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.209786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.452545 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.001 local terms energy: -162.497824 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -587.140651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.395165 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.001 local terms energy: -164.907516 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -586.346215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654670 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.000 local terms energy: -162.212484 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -574.288235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.288235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.492679 (E_RNA) where: Base-Base interactions energy: -420.712 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.002 local terms energy: -153.778133 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -557.700848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.700848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.017098 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.002 local terms energy: -152.638387 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -495.987598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.987598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.097205 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -140.140 Base-Backbone interact. energy: -0.110 local terms energy: -127.517295 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -513.095343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.095343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.471545 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -144.174 Base-Backbone interact. energy: -1.095 local terms energy: -140.369263 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -488.510479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.510479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.677415 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -136.875 Base-Backbone interact. energy: 2.115 local terms energy: -132.201010 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -478.561305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.561305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152873 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.167 local terms energy: -129.106346 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -486.576870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.576870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.267660 (E_RNA) where: Base-Base interactions energy: -369.944 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.375 local terms energy: -116.948760 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -38.835 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: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -592.570440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.709035 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.085 local terms energy: -166.817295 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -586.242705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.242705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498889 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.008 local terms energy: -167.628107 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -570.329930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.329930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.658764 (E_RNA) where: Base-Base interactions energy: -420.133 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.001 local terms energy: -150.525322 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -572.099311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.099311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.371639 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.158 local terms energy: -165.701373 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -559.102532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.102532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388414 (E_RNA) where: Base-Base interactions energy: -412.558 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.359 local terms energy: -146.630139 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.286 (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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -498.980493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.980493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.468429 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -135.923 Base-Backbone interact. energy: 0.463 local terms energy: -139.974422 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -488.657243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.657243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.803886 (E_RNA) where: Base-Base interactions energy: -372.083 where: short stacking energy: -142.483 Base-Backbone interact. energy: 5.828 local terms energy: -123.549103 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -40.021 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -496.635162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.635162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.232741 (E_RNA) where: Base-Base interactions energy: -361.012 where: short stacking energy: -136.626 Base-Backbone interact. energy: 4.025 local terms energy: -143.245875 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -502.000531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.000531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813062 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -129.204 Base-Backbone interact. energy: -0.026 local terms energy: -134.585911 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -39.244 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -472.410404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.410404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.296013 (E_RNA) where: Base-Base interactions energy: -356.714 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.945 local terms energy: -121.813723 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -599.503243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677743 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.579 local terms energy: -166.953156 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -584.642388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857783 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.002 local terms energy: -155.668127 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -582.647941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844790 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.001 local terms energy: -156.009360 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.780 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -577.593439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.593439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866704 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.001 local terms energy: -150.329314 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -561.297816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.824973 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.016 local terms energy: -155.875636 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -52.115 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -505.494323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.494323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.039719 (E_RNA) where: Base-Base interactions energy: -372.082 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.434 local terms energy: -134.523539 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -39.016 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: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -503.379630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.379630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436089 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -141.630 Base-Backbone interact. energy: 2.678 local terms energy: -127.449518 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -476.397060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.397060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.878101 (E_RNA) where: Base-Base interactions energy: -349.900 where: short stacking energy: -129.953 Base-Backbone interact. energy: -0.010 local terms energy: -128.967965 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 2.481 (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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -475.302576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.302576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.017937 (E_RNA) where: Base-Base interactions energy: -350.885 where: short stacking energy: -127.281 Base-Backbone interact. energy: -1.758 local terms energy: -124.375483 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -485.968465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.968465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.826711 (E_RNA) where: Base-Base interactions energy: -360.857 where: short stacking energy: -136.936 Base-Backbone interact. energy: -0.053 local terms energy: -127.059904 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -589.829807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.829807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385492 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.010 local terms energy: -160.921984 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.691 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -608.305526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.305526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.514091 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.011 local terms energy: -174.725894 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -52.453 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -583.894418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168600 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.000 local terms energy: -165.665588 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -577.936182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229905 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.003 local terms energy: -146.969616 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -562.720061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799004 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.123 local terms energy: -157.070031 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.855 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -503.153643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.153643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.052536 (E_RNA) where: Base-Base interactions energy: -361.838 where: short stacking energy: -138.772 Base-Backbone interact. energy: -1.333 local terms energy: -143.881331 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -504.512888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.512888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.067067 (E_RNA) where: Base-Base interactions energy: -378.493 where: short stacking energy: -140.040 Base-Backbone interact. energy: 3.041 local terms energy: -129.615307 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -482.361054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.361054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.639839 (E_RNA) where: Base-Base interactions energy: -361.559 where: short stacking energy: -138.616 Base-Backbone interact. energy: 0.037 local terms energy: -124.117919 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -497.740180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.740180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.016057 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -140.112 Base-Backbone interact. energy: 2.531 local terms energy: -141.431927 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -457.863964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.863964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.230283 (E_RNA) where: Base-Base interactions energy: -362.053 where: short stacking energy: -139.936 Base-Backbone interact. energy: 5.602 local terms energy: -104.778597 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -9.167 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -591.994487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.149048 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.001 local terms energy: -166.979839 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.329 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -585.661892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.981398 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.001 local terms energy: -162.873689 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.705 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -586.390190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822117 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.002 local terms energy: -165.874367 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -579.732973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.254747 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.028 local terms energy: -159.038704 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -567.018769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247200 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.002 local terms energy: -157.790276 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -500.114990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.114990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.073185 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.006 local terms energy: -129.100678 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -38.752 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -509.881123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.881123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048174 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -125.588 Base-Backbone interact. energy: 1.291 local terms energy: -145.501538 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -496.331454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.331454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.614435 (E_RNA) where: Base-Base interactions energy: -361.076 where: short stacking energy: -129.701 Base-Backbone interact. energy: -0.049 local terms energy: -137.489274 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -478.562553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.562553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683082 (E_RNA) where: Base-Base interactions energy: -352.862 where: short stacking energy: -135.789 Base-Backbone interact. energy: 2.530 local terms energy: -133.506146 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -455.979905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.979905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.889256 (E_RNA) where: Base-Base interactions energy: -335.443 where: short stacking energy: -129.781 Base-Backbone interact. energy: 0.028 local terms energy: -123.474300 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -599.897024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.076789 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.001 local terms energy: -174.244432 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -576.107319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.107319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279021 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.001 local terms energy: -155.421936 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -52.015 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: 276 Temperature: 1.000000 Total energy: -571.537157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045612 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.003 local terms energy: -160.095079 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.401 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: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -573.153862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267931 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.001 local terms energy: -145.661905 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -572.662546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.662546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.868623 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.001 local terms energy: -155.462631 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -502.278045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.278045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.805673 (E_RNA) where: Base-Base interactions energy: -370.738 where: short stacking energy: -136.119 Base-Backbone interact. energy: -0.341 local terms energy: -131.726606 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -511.174203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.174203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.323271 (E_RNA) where: Base-Base interactions energy: -373.633 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.030 local terms energy: -137.660351 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -492.616423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.616423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.666142 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -140.004 Base-Backbone interact. energy: 0.060 local terms energy: -122.259397 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 6.050 (S_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: 276 Temperature: 1.300000 Total energy: -485.056050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.056050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.449691 (E_RNA) where: Base-Base interactions energy: -355.029 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.003 local terms energy: -132.417439 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 2.394 (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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -445.396506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.396506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.403454 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -122.053 Base-Backbone interact. energy: -0.342 local terms energy: -118.474230 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -600.238807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483746 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.001 local terms energy: -167.561477 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -580.891889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.240908 (E_RNA) where: Base-Base interactions energy: -426.878 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.281 local terms energy: -154.082111 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -575.968802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649308 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.042 local terms energy: -160.537041 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -573.548467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956477 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.042 local terms energy: -151.473123 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -50.406 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -584.492173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738320 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.196 local terms energy: -167.632227 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.215 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -519.857053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.857053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.327361 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -140.090 Base-Backbone interact. energy: 0.390 local terms energy: -132.051651 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -40.266 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -506.617745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.617745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.716876 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -134.629 Base-Backbone interact. energy: 1.556 local terms energy: -134.591672 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -540.668327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.668327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.216458 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.003 local terms energy: -138.250993 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -499.751589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.862840 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.906 local terms energy: -143.142745 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -473.490170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.490170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.606718 (E_RNA) where: Base-Base interactions energy: -353.450 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.557 local terms energy: -123.599896 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -599.116634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.116634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310814 (E_RNA) where: Base-Base interactions energy: -434.165 where: short stacking energy: -166.418 Base-Backbone interact. energy: 1.361 local terms energy: -166.506578 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -583.173162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.453505 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.003 local terms energy: -162.396984 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -578.205333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.800004 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.001 local terms energy: -162.058131 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -577.343693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.020204 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.212 local terms energy: -159.216155 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -51.739 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -571.158938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.158938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646945 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.002 local terms energy: -155.927586 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -512.095588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.067893 (E_RNA) where: Base-Base interactions energy: -380.394 where: short stacking energy: -137.059 Base-Backbone interact. energy: 3.651 local terms energy: -137.324387 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.972 (S_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: 278 Temperature: 1.200000 Total energy: -554.380596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751874 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.004 local terms energy: -160.029357 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.371 (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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -509.731257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.731257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230342 (E_RNA) where: Base-Base interactions energy: -369.231 where: short stacking energy: -137.330 Base-Backbone interact. energy: 1.294 local terms energy: -142.292589 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -41.431 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: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -489.217105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.217105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143220 (E_RNA) where: Base-Base interactions energy: -367.587 where: short stacking energy: -136.365 Base-Backbone interact. energy: 1.818 local terms energy: -124.374899 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -35.832 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: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -467.417949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.417949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.849102 (E_RNA) where: Base-Base interactions energy: -330.175 where: short stacking energy: -127.074 Base-Backbone interact. energy: -0.926 local terms energy: -143.747268 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -599.354457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546534 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.122 local terms energy: -165.639715 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -588.523732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971242 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.004 local terms energy: -165.562780 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.512 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: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -576.955976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.138389 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -158.878 Base-Backbone interact. energy: 1.036 local terms energy: -156.995769 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.496 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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -572.709656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.354497 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.043 local terms energy: -154.551852 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -570.472127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.110704 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.003 local terms energy: -156.440469 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -565.423898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832828 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.042 local terms energy: -152.377463 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -483.981459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.981459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.542599 (E_RNA) where: Base-Base interactions energy: -364.733 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.789 local terms energy: -121.019904 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 2.561 (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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -499.618674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.618674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423376 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -138.534 Base-Backbone interact. energy: 1.567 local terms energy: -129.018269 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -40.001 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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -503.061835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.061835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.649851 (E_RNA) where: Base-Base interactions energy: -360.352 where: short stacking energy: -125.138 Base-Backbone interact. energy: -0.588 local terms energy: -142.710029 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -42.011 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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -471.094445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.094445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.175563 (E_RNA) where: Base-Base interactions energy: -355.013 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.355 local terms energy: -121.807175 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 6.081 (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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -597.109077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435579 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.002 local terms energy: -170.836861 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -53.433 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -589.122547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.122547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.328026 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.003 local terms energy: -160.400205 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -582.199219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.199219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.771762 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.123 local terms energy: -162.585454 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -573.542967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.542967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847893 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.291 local terms energy: -159.249589 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -573.131060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.515131 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.122 local terms energy: -155.821820 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -561.512901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.512901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.864880 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.000 local terms energy: -149.800527 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.393 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -495.769683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.769683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.420993 (E_RNA) where: Base-Base interactions energy: -369.026 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.815 local terms energy: -128.882001 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -482.592215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.592215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.146694 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -134.490 Base-Backbone interact. energy: 1.369 local terms energy: -123.542924 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -40.417 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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -478.696464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.696464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.155716 (E_RNA) where: Base-Base interactions energy: -353.033 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.812 local terms energy: -127.311413 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -481.970566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.970566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357711 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.835 local terms energy: -131.794504 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -601.117747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.121027 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.279 local terms energy: -167.279193 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.003 (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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -587.498692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.865623 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.001 local terms energy: -167.083978 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -583.199608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439542 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.045 local terms energy: -150.090204 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -50.204 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: 281 Temperature: 1.050000 Total energy: -582.900065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127461 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.173 local terms energy: -166.721291 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.475 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -565.950190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.950190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156459 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.011 local terms energy: -153.632189 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -565.731245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.731245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.346839 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.574 local terms energy: -152.024336 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -520.472711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.472711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.291387 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -142.018 Base-Backbone interact. energy: 3.001 local terms energy: -146.761711 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -496.551188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.551188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.566383 (E_RNA) where: Base-Base interactions energy: -372.836 where: short stacking energy: -141.563 Base-Backbone interact. energy: 4.146 local terms energy: -128.877092 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -492.560657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.560657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.721160 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -138.651 Base-Backbone interact. energy: 1.165 local terms energy: -126.795018 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.435 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -471.889273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.889273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590796 (E_RNA) where: Base-Base interactions energy: -347.056 where: short stacking energy: -135.310 Base-Backbone interact. energy: 0.684 local terms energy: -127.219184 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -600.791520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.791520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273384 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.000 local terms energy: -176.384544 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -594.885146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072017 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.001 local terms energy: -167.811352 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.857 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -583.693448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.693448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215021 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.041 local terms energy: -154.078068 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -51.565 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -567.239716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.239716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.717944 (E_RNA) where: Base-Base interactions energy: -409.753 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.001 local terms energy: -158.802852 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -569.854123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257081 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -159.960 Base-Backbone interact. energy: 0.348 local terms energy: -160.375021 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -549.872639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.872639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.816503 (E_RNA) where: Base-Base interactions energy: -403.106 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.017 local terms energy: -147.693625 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -50.357 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -500.610347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.610347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.316965 (E_RNA) where: Base-Base interactions energy: -363.868 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.601 local terms energy: -137.847927 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -508.245353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.245353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.094152 (E_RNA) where: Base-Base interactions energy: -378.571 where: short stacking energy: -144.045 Base-Backbone interact. energy: 1.797 local terms energy: -132.321008 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -485.341417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.341417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.508246 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -135.728 Base-Backbone interact. energy: 2.465 local terms energy: -116.495095 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -485.278709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.278709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852129 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.131 local terms energy: -123.999213 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -595.567969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.137062 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.001 local terms energy: -169.878830 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.245 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: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -589.078639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.078639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114583 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.159 local terms energy: -167.333810 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -577.684775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848669 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.334 local terms energy: -150.621699 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.025 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -563.943687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.943687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433828 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.000 local terms energy: -154.553137 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.669 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -563.729012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266228 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.024 local terms energy: -153.919816 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -513.313702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.313702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545476 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.406 local terms energy: -133.819796 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -545.343172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.343172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.768270 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.163 local terms energy: -136.165855 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -483.717245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.717245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.995957 (E_RNA) where: Base-Base interactions energy: -352.960 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.325 local terms energy: -131.711189 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -476.349358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.349358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.943619 (E_RNA) where: Base-Base interactions energy: -347.388 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.173 local terms energy: -131.382680 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -483.807964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.807964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.359172 (E_RNA) where: Base-Base interactions energy: -365.490 where: short stacking energy: -134.552 Base-Backbone interact. energy: 2.428 local terms energy: -122.297060 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -594.920629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056217 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -163.238662 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -575.889925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.889925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002382 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -152.885930 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -46.899 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: 284 Temperature: 1.000000 Total energy: -576.838393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300332 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.002 local terms energy: -157.270027 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -569.773272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.912732 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.001 local terms energy: -157.050392 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -577.272726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455393 (E_RNA) where: Base-Base interactions energy: -427.965 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.004 local terms energy: -149.486976 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -504.420069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.420069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.558336 (E_RNA) where: Base-Base interactions energy: -376.131 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.555 local terms energy: -132.871962 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -547.285565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.285565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.892954 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.006 local terms energy: -143.514877 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -493.617085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.617085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.413618 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.118 local terms energy: -139.091133 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -485.628989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.628989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928931 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.456 local terms energy: -124.417409 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -479.840348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.840348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.453642 (E_RNA) where: Base-Base interactions energy: -349.308 where: short stacking energy: -133.045 Base-Backbone interact. energy: -1.855 local terms energy: -132.290075 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 3.613 (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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -596.817579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947011 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.122 local terms energy: -164.997849 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.941 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -580.082933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.082933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.418475 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.005 local terms energy: -161.124411 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -577.794720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260814 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.042 local terms energy: -155.464472 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -566.037140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.209994 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.002 local terms energy: -145.004879 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -575.997971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207887 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.003 local terms energy: -158.778213 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -551.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.503999 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.124 local terms energy: -149.865224 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -518.325659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.325659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.143395 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -135.327 Base-Backbone interact. energy: -0.633 local terms energy: -149.567552 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -485.331132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.331132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.121849 (E_RNA) where: Base-Base interactions energy: -347.510 where: short stacking energy: -127.994 Base-Backbone interact. energy: 0.090 local terms energy: -139.702465 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -479.899773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.899773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.256395 (E_RNA) where: Base-Base interactions energy: -350.521 where: short stacking energy: -125.961 Base-Backbone interact. energy: -1.048 local terms energy: -130.687265 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -36.526 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -450.607613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.607613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.322976 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -120.440 Base-Backbone interact. energy: 4.022 local terms energy: -108.294975 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -597.616931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021674 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.160 local terms energy: -164.070710 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -588.924095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044802 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.003 local terms energy: -166.820485 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -51.877 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -567.438541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958260 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.110 local terms energy: -149.065652 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -571.686162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069564 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.000 local terms energy: -149.318718 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.498 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -570.033362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.089689 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.001 local terms energy: -153.226703 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.870 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -552.693434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102344 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.004 local terms energy: -139.778052 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -508.072947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.072947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.412075 (E_RNA) where: Base-Base interactions energy: -379.907 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.876 local terms energy: -129.634635 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -500.853057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.853057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.619346 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -142.873 Base-Backbone interact. energy: 1.274 local terms energy: -135.652069 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -465.727332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.727332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.013367 (E_RNA) where: Base-Base interactions energy: -323.824 where: short stacking energy: -130.074 Base-Backbone interact. energy: -0.882 local terms energy: -143.308263 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 2.286 (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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -492.060266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.060266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.564455 (E_RNA) where: Base-Base interactions energy: -356.776 where: short stacking energy: -129.186 Base-Backbone interact. energy: -1.903 local terms energy: -133.885047 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -38.031 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -589.610151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.987793 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.002 local terms energy: -161.521399 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -587.419656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612095 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.006 local terms energy: -160.413615 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.765 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: 287 Temperature: 1.000000 Total energy: -577.519460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.519460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886674 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.001 local terms energy: -157.097495 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -575.998205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.998205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863401 (E_RNA) where: Base-Base interactions energy: -413.432 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.012 local terms energy: -163.419164 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.048 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -563.460754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.460754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635651 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.002 local terms energy: -145.352564 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -52.259 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -559.844301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309875 (E_RNA) where: Base-Base interactions energy: -415.588 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.001 local terms energy: -144.721556 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.549 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -498.817355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.817355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.125701 (E_RNA) where: Base-Base interactions energy: -371.006 where: short stacking energy: -135.992 Base-Backbone interact. energy: -1.643 local terms energy: -128.137401 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -483.656615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.656615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.780900 (E_RNA) where: Base-Base interactions energy: -355.278 where: short stacking energy: -131.009 Base-Backbone interact. energy: -0.325 local terms energy: -129.177803 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -480.237332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.237332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.092812 (E_RNA) where: Base-Base interactions energy: -345.107 where: short stacking energy: -132.541 Base-Backbone interact. energy: 1.160 local terms energy: -139.145110 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -471.383437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.383437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.403045 (E_RNA) where: Base-Base interactions energy: -368.147 where: short stacking energy: -132.935 Base-Backbone interact. energy: 0.070 local terms energy: -104.325378 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -598.236395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659438 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.001 local terms energy: -165.889089 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -603.055137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.055137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217410 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.293 local terms energy: -165.327705 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -570.314250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580096 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.003 local terms energy: -147.954254 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -559.031797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.031797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120054 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.006 local terms energy: -148.100300 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -564.743824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889088 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.000 local terms energy: -158.487773 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -553.874564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.874564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.555962 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.177 local terms energy: -144.739459 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -499.508157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.508157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242478 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -132.972 Base-Backbone interact. energy: -0.084 local terms energy: -150.578070 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -489.972505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.783866 (E_RNA) where: Base-Base interactions energy: -360.716 where: short stacking energy: -136.283 Base-Backbone interact. energy: 1.418 local terms energy: -132.485219 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -500.701548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.701548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.999356 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -132.125 Base-Backbone interact. energy: 2.179 local terms energy: -136.140781 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -466.197607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.197607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.755040 (E_RNA) where: Base-Base interactions energy: -341.053 where: short stacking energy: -125.425 Base-Backbone interact. energy: 2.394 local terms energy: -130.096468 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -589.691108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241889 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.001 local terms energy: -158.248310 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -583.143246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399100 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.003 local terms energy: -162.955877 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -583.494660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.845871 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.009 local terms energy: -153.455068 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -51.313 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: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -578.558524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949366 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.003 local terms energy: -158.032434 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -571.010907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300988 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.047 local terms energy: -151.104149 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -556.995862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271756 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.007 local terms energy: -149.729344 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -49.474 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -516.799602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.799602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.333230 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -138.603 Base-Backbone interact. energy: 2.813 local terms energy: -137.206665 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -500.956843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.082340 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -133.057 Base-Backbone interact. energy: 3.389 local terms energy: -146.064347 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -487.183411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.183411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.145173 (E_RNA) where: Base-Base interactions energy: -352.447 where: short stacking energy: -131.822 Base-Backbone interact. energy: -1.278 local terms energy: -139.419949 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 5.962 (S_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: 289 Temperature: 1.350000 Total energy: -472.041182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.041182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.814151 (E_RNA) where: Base-Base interactions energy: -351.891 where: short stacking energy: -126.055 Base-Backbone interact. energy: -1.271 local terms energy: -121.653017 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 2.773 (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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -595.384707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.545194 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.000 local terms energy: -170.862160 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -51.012 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -590.587666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.587666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822602 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.001 local terms energy: -172.871509 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -582.359924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.359924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642392 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.156 local terms energy: -164.359574 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -582.549987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.549987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.114655 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.005 local terms energy: -169.930901 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -51.434 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -564.056995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344145 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.163 local terms energy: -143.850886 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -549.021819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.538786 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.002 local terms energy: -145.641956 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -488.879893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.879893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262042 (E_RNA) where: Base-Base interactions energy: -358.555 where: short stacking energy: -132.389 Base-Backbone interact. energy: 0.690 local terms energy: -136.397721 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -38.467 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -496.226797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.226797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.897557 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -129.961 Base-Backbone interact. energy: -0.360 local terms energy: -141.634159 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -482.395300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.552595 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -140.549 Base-Backbone interact. energy: -2.168 local terms energy: -123.733980 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -497.929844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.929844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.742389 (E_RNA) where: Base-Base interactions energy: -354.314 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.495 local terms energy: -144.933513 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -589.223193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.666876 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.001 local terms energy: -168.741699 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -583.195050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.195050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586494 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.003 local terms energy: -167.102018 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -48.902 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -582.372690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782084 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.002 local terms energy: -169.420238 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -49.868 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -568.566304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836075 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.001 local terms energy: -150.319725 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.444 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -571.710342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.822411 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.000 local terms energy: -155.593279 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -547.975454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.975454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322648 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.001 local terms energy: -152.795741 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -488.869026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348936 (E_RNA) where: Base-Base interactions energy: -362.536 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.735 local terms energy: -131.078082 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 5.480 (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: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -484.116692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.116692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.101202 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.214 local terms energy: -114.579323 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -482.812621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.812621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.794391 (E_RNA) where: Base-Base interactions energy: -362.753 where: short stacking energy: -125.191 Base-Backbone interact. energy: 0.086 local terms energy: -121.127320 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -479.871913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.871913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.978022 (E_RNA) where: Base-Base interactions energy: -360.885 where: short stacking energy: -139.163 Base-Backbone interact. energy: 1.669 local terms energy: -121.762502 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -591.220776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.220776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.365100 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.001 local terms energy: -165.607790 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.895 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -590.033659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488579 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.001 local terms energy: -166.624551 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -571.500001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911963 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.173 local terms energy: -153.010757 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -47.599 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: 292 Temperature: 1.050000 Total energy: -570.701894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.701894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150724 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.000 local terms energy: -156.189887 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.164 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -552.778942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.778942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.069609 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.017 local terms energy: -147.367750 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -560.394621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.647190 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.001 local terms energy: -147.360049 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -495.185858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.185858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.435278 (E_RNA) where: Base-Base interactions energy: -362.821 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.190 local terms energy: -133.424098 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -494.446963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.446963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.055506 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -136.159 Base-Backbone interact. energy: 1.667 local terms energy: -128.372575 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -489.181291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.181291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.016634 (E_RNA) where: Base-Base interactions energy: -367.677 where: short stacking energy: -135.882 Base-Backbone interact. energy: 0.000 local terms energy: -122.339938 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -477.877657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.877657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.076931 (E_RNA) where: Base-Base interactions energy: -360.860 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.551 local terms energy: -119.665732 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -593.349409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.349409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.576453 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.002 local terms energy: -167.735952 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -579.051423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.272679 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.001 local terms energy: -152.743548 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -49.736 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: 293 Temperature: 1.000000 Total energy: -585.531998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.531998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.055517 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.001 local terms energy: -158.034100 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -557.993489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.993489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.349241 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.013 local terms energy: -150.529315 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 1.356 (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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -573.263266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428027 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.001 local terms energy: -154.976642 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.894 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -501.607494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.607494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.753143 (E_RNA) where: Base-Base interactions energy: -359.384 where: short stacking energy: -131.081 Base-Backbone interact. energy: 0.660 local terms energy: -146.029215 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -550.493093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.493093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.728394 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.002 local terms energy: -148.574726 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -46.743 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -485.902868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.902868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473224 (E_RNA) where: Base-Base interactions energy: -351.986 where: short stacking energy: -130.743 Base-Backbone interact. energy: 1.952 local terms energy: -138.439292 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -480.514093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.514093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.896370 (E_RNA) where: Base-Base interactions energy: -355.538 where: short stacking energy: -132.171 Base-Backbone interact. energy: 0.378 local terms energy: -126.736048 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -38.564 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -449.044201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.044201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.818701 (E_RNA) where: Base-Base interactions energy: -328.764 where: short stacking energy: -124.361 Base-Backbone interact. energy: -0.209 local terms energy: -126.845931 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -593.789317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422613 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.280 local terms energy: -162.719585 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -49.435 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: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -573.766019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953289 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.008 local terms energy: -159.128195 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.826 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: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -583.610123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214230 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.290 local terms energy: -167.972123 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -50.533 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: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -567.131303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878104 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.004 local terms energy: -154.652443 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -576.821413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133639 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.004 local terms energy: -150.567559 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -509.195814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327326 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -139.210 Base-Backbone interact. energy: 0.165 local terms energy: -140.086436 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -549.944860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.944860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452842 (E_RNA) where: Base-Base interactions energy: -403.988 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.560 local terms energy: -145.905398 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -479.009478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.009478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.907838 (E_RNA) where: Base-Base interactions energy: -357.648 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.012 local terms energy: -126.247492 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -470.342821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.342821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.125314 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -129.684 Base-Backbone interact. energy: -1.307 local terms energy: -106.041393 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -467.418617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.418617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.529229 (E_RNA) where: Base-Base interactions energy: -347.675 where: short stacking energy: -132.827 Base-Backbone interact. energy: 1.689 local terms energy: -124.543054 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -592.720839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.817230 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.003 local terms energy: -167.406940 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.383 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -587.386022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842810 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.292 local terms energy: -161.302414 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -577.611174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.863028 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.454 local terms energy: -149.805147 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -567.027599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.559413 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.005 local terms energy: -155.586436 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -569.153036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.153036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388343 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.001 local terms energy: -156.432793 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -549.146247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.644758 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.588 local terms energy: -153.904090 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -492.311858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.311858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.086697 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.249 local terms energy: -129.447922 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -483.508771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.551982 (E_RNA) where: Base-Base interactions energy: -353.847 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.807 local terms energy: -131.897937 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -501.362411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.362411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.154822 (E_RNA) where: Base-Base interactions energy: -364.515 where: short stacking energy: -138.368 Base-Backbone interact. energy: 3.890 local terms energy: -141.530450 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -462.847564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.847564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.870159 (E_RNA) where: Base-Base interactions energy: -353.173 where: short stacking energy: -131.397 Base-Backbone interact. energy: 0.035 local terms energy: -113.732448 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 4.023 (S_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: 296 Temperature: 0.900000 Total energy: -590.331933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.331933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645999 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.002 local terms energy: -161.048282 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.385 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -585.220875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.664242 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.588 local terms energy: -161.897880 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -584.244554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.244554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522119 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.003 local terms energy: -160.401894 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -568.035262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.035262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160307 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.001 local terms energy: -143.457389 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -559.995254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.995254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.204606 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.005 local terms energy: -141.605140 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -574.208898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.208898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.487917 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.001 local terms energy: -156.222789 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.911 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: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -503.032740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.181528 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -132.805 Base-Backbone interact. energy: 0.703 local terms energy: -138.537489 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -42.846 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -483.482511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.482511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710428 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -136.775 Base-Backbone interact. energy: 0.104 local terms energy: -129.465214 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -498.473331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.473331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.961820 (E_RNA) where: Base-Base interactions energy: -366.151 where: short stacking energy: -134.793 Base-Backbone interact. energy: -1.458 local terms energy: -131.353351 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -38.462 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -456.606637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.606637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.785953 (E_RNA) where: Base-Base interactions energy: -337.526 where: short stacking energy: -119.254 Base-Backbone interact. energy: 0.525 local terms energy: -122.784845 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -591.000544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.000544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296981 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.001 local terms energy: -161.793331 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.339 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -590.147176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302485 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -166.472 Base-Backbone interact. energy: 0.237 local terms energy: -161.455679 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -50.801 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -581.171402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.194476 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.001 local terms energy: -160.299428 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -559.129768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.129768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285014 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.003 local terms energy: -147.750025 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -47.191 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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -559.587118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.587118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.709644 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.314 local terms energy: -152.463728 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.123 (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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -550.325339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.325339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836606 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.126 local terms energy: -152.527334 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.057 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -504.084008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.084008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.010715 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.785 local terms energy: -134.059395 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -487.055263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.055263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.115970 (E_RNA) where: Base-Base interactions energy: -351.541 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.027 local terms energy: -138.547702 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -34.913 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: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -483.145357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.145357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.577359 (E_RNA) where: Base-Base interactions energy: -362.435 where: short stacking energy: -131.648 Base-Backbone interact. energy: 1.982 local terms energy: -127.124885 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -463.544264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.544264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.158229 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.912 local terms energy: -134.403336 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -592.206580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.318173 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.310 local terms energy: -160.116310 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -587.859985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.859985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368149 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.041 local terms energy: -168.501124 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -50.334 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -575.981002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243013 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.004 local terms energy: -157.465552 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.218 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -572.993007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244203 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.008 local terms energy: -156.627178 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -50.365 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: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -564.282570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764479 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -153.237 Base-Backbone interact. energy: 1.781 local terms energy: -153.936945 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -556.039321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.039321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626590 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.001 local terms energy: -142.781879 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -499.911689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.911689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.115267 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -129.648 Base-Backbone interact. energy: 1.807 local terms energy: -136.856040 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -481.438011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.438011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.529257 (E_RNA) where: Base-Base interactions energy: -353.850 where: short stacking energy: -128.973 Base-Backbone interact. energy: 4.221 local terms energy: -133.900460 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -426.422337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.422337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.044172 (E_RNA) where: Base-Base interactions energy: -318.061 where: short stacking energy: -115.562 Base-Backbone interact. energy: 0.996 local terms energy: -117.980041 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 8.622 (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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -472.866525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.866525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.034684 (E_RNA) where: Base-Base interactions energy: -359.177 where: short stacking energy: -134.321 Base-Backbone interact. energy: -1.134 local terms energy: -116.723723 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -587.402176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.981513 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.004 local terms energy: -154.560077 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.988 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -580.035379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.206209 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.001 local terms energy: -154.336391 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -584.339870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475950 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.004 local terms energy: -161.720281 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.715 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: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -563.322117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575923 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.100 local terms energy: -147.686367 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -563.885077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929321 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.005 local terms energy: -152.255289 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -559.550651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.550651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.033826 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.002 local terms energy: -146.876577 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -50.418 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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -493.384240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.384240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.844269 (E_RNA) where: Base-Base interactions energy: -367.151 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.576 local terms energy: -127.117112 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -486.324018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.324018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.651196 (E_RNA) where: Base-Base interactions energy: -355.700 where: short stacking energy: -128.839 Base-Backbone interact. energy: 0.590 local terms energy: -132.540812 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 1.327 (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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -403.570315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.570315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.177236 (E_RNA) where: Base-Base interactions energy: -308.286 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.904 local terms energy: -98.794534 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -476.489408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.489408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.562214 (E_RNA) where: Base-Base interactions energy: -359.300 where: short stacking energy: -137.832 Base-Backbone interact. energy: -1.267 local terms energy: -118.995060 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -590.916180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.163109 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.002 local terms energy: -165.239354 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -582.732857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149305 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.262 local terms energy: -165.680959 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.267 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -578.386308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.386308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969434 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.631 local terms energy: -164.627313 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -52.067 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: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -563.208790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.208790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707349 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.015 local terms energy: -148.938617 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.528103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.190526 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.007 local terms energy: -154.601462 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -563.365656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871148 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.253 local terms energy: -153.673757 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -500.676087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.676087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.128223 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -133.273 Base-Backbone interact. energy: 0.268 local terms energy: -137.048788 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -491.191157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.498359 (E_RNA) where: Base-Base interactions energy: -363.248 where: short stacking energy: -131.361 Base-Backbone interact. energy: 0.043 local terms energy: -129.293963 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -454.772039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.772039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.816927 (E_RNA) where: Base-Base interactions energy: -337.396 where: short stacking energy: -119.619 Base-Backbone interact. energy: 0.231 local terms energy: -121.652276 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -425.595625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.595625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.055662 (E_RNA) where: Base-Base interactions energy: -311.844 where: short stacking energy: -116.583 Base-Backbone interact. energy: 0.263 local terms energy: -118.650047 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -590.875136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146348 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.005 local terms energy: -164.442456 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -580.115043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.115043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437879 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.042 local terms energy: -161.344928 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -573.958422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.290882 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.001 local terms energy: -161.337909 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -571.655000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116749 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.002 local terms energy: -159.395751 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -562.957482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.957482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.055447 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.002 local terms energy: -152.676234 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.900 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -568.249197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.164706 (E_RNA) where: Base-Base interactions energy: -403.851 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.124 local terms energy: -165.432029 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -492.361825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.361825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.146177 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -136.949 Base-Backbone interact. energy: 1.678 local terms energy: -108.833215 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -36.968 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: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -491.001823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.001823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.495052 (E_RNA) where: Base-Base interactions energy: -368.411 where: short stacking energy: -139.174 Base-Backbone interact. energy: 0.056 local terms energy: -126.139973 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.286 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: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -506.414286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.262438 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.025 local terms energy: -135.210957 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -448.806023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.806023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.691345 (E_RNA) where: Base-Base interactions energy: -326.097 where: short stacking energy: -123.577 Base-Backbone interact. energy: -0.510 local terms energy: -127.246987 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -590.014112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210321 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.001 local terms energy: -168.048496 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -48.394 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -585.717091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947902 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.041 local terms energy: -167.758274 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -576.240015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.240015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.463576 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.290 local terms energy: -163.322383 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -573.694559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.694559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.752761 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.001 local terms energy: -152.972624 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.223 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.480031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.480031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583357 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.003 local terms energy: -157.427569 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.103 (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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -550.965930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.965930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.245923 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.004 local terms energy: -141.972126 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -493.480991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.480991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.699665 (E_RNA) where: Base-Base interactions energy: -370.939 where: short stacking energy: -144.180 Base-Backbone interact. energy: 1.127 local terms energy: -124.887288 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -37.300 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -486.915957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.915957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.607419 (E_RNA) where: Base-Base interactions energy: -362.898 where: short stacking energy: -140.518 Base-Backbone interact. energy: -0.156 local terms energy: -126.552698 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -473.282063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.282063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224080 (E_RNA) where: Base-Base interactions energy: -351.203 where: short stacking energy: -123.266 Base-Backbone interact. energy: 0.267 local terms energy: -125.287286 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -495.890073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.890073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.339894 (E_RNA) where: Base-Base interactions energy: -369.163 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.070 local terms energy: -127.106518 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -586.917078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333110 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.001 local terms energy: -160.504461 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.021 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -586.064764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528659 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.001 local terms energy: -162.688160 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -568.706542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.125276 (E_RNA) where: Base-Base interactions energy: -416.098 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.000 local terms energy: -153.026767 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.311 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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -577.700383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110160 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.000 local terms energy: -162.164462 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -51.200 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -565.706686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289581 (E_RNA) where: Base-Base interactions energy: -409.971 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.004 local terms energy: -156.314392 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.845 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: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -566.070381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.099457 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.001 local terms energy: -152.635588 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -49.246 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -509.847252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.847252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.112763 (E_RNA) where: Base-Base interactions energy: -373.542 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.139 local terms energy: -136.431932 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -500.086091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.086091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830022 (E_RNA) where: Base-Base interactions energy: -372.940 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.740 local terms energy: -127.150345 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -36.204 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -460.845096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.845096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.090742 (E_RNA) where: Base-Base interactions energy: -336.660 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.327 local terms energy: -129.103832 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -466.344355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.344355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.303746 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -124.343 Base-Backbone interact. energy: -0.072 local terms energy: -127.895008 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -591.731008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583002 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.001 local terms energy: -164.195241 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.261 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: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -583.663931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.894899 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.003 local terms energy: -155.396410 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -586.085597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350202 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.000 local terms energy: -162.468955 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -560.184860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300862 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.003 local terms energy: -149.076974 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -567.713922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.713922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230913 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.185 local terms energy: -161.498281 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -568.580662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.580662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709670 (E_RNA) where: Base-Base interactions energy: -412.838 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.007 local terms energy: -155.865172 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -478.693389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.693389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.179753 (E_RNA) where: Base-Base interactions energy: -368.524 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.146 local terms energy: -111.510225 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -495.763254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.763254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.941791 (E_RNA) where: Base-Base interactions energy: -364.883 where: short stacking energy: -140.499 Base-Backbone interact. energy: 1.269 local terms energy: -137.327477 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -492.469466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.469466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.396862 (E_RNA) where: Base-Base interactions energy: -364.150 where: short stacking energy: -133.011 Base-Backbone interact. energy: -1.093 local terms energy: -130.153909 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -458.265256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.265256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.949735 (E_RNA) where: Base-Base interactions energy: -333.831 where: short stacking energy: -123.356 Base-Backbone interact. energy: -0.572 local terms energy: -126.546272 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -596.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.097309 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.001 local terms energy: -159.977749 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -589.831517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.831517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340657 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -159.475785 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.580 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: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -576.053769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.053769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544015 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.000 local terms energy: -152.888725 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.222 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -576.807607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921759 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.001 local terms energy: -148.005325 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -567.734834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.734834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218366 (E_RNA) where: Base-Base interactions energy: -411.056 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.007 local terms energy: -157.155482 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -573.577909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636722 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.004 local terms energy: -148.455698 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -498.609419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.609419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.963403 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.126 local terms energy: -140.331218 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -500.362429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.362429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.715790 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -135.844 Base-Backbone interact. energy: 1.436 local terms energy: -120.207293 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.353 (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: 305 Temperature: 1.300000 Total energy: -471.196795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.196795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.039608 (E_RNA) where: Base-Base interactions energy: -345.695 where: short stacking energy: -121.864 Base-Backbone interact. energy: -1.445 local terms energy: -128.371735 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -462.546150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.546150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.305559 (E_RNA) where: Base-Base interactions energy: -342.300 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.159 local terms energy: -123.846371 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -593.591348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956099 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.000 local terms energy: -164.057883 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -587.771723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.934100 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.004 local terms energy: -156.634499 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -582.254685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440084 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.280 local terms energy: -156.699645 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -567.248975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.485881 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.003 local terms energy: -152.582154 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -564.632215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849904 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.000 local terms energy: -153.006511 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.852 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -557.846378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.846378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392551 (E_RNA) where: Base-Base interactions energy: -410.845 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.016 local terms energy: -147.531337 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -47.657 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: 306 Temperature: 1.200000 Total energy: -504.568827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.568827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.905751 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -137.717 Base-Backbone interact. energy: 0.067 local terms energy: -131.413016 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -485.471798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.471798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.165420 (E_RNA) where: Base-Base interactions energy: -358.449 where: short stacking energy: -135.352 Base-Backbone interact. energy: 1.990 local terms energy: -130.705846 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -39.017 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -472.703431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.703431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.567915 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -135.124 Base-Backbone interact. energy: 5.935 local terms energy: -127.404079 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -469.562346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.562346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.777156 (E_RNA) where: Base-Base interactions energy: -348.615 where: short stacking energy: -131.918 Base-Backbone interact. energy: 0.483 local terms energy: -125.645053 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -590.763998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.972411 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.001 local terms energy: -158.675897 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -578.206499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886358 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -156.380621 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -586.840344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880295 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.165 local terms energy: -167.502196 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.953 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -571.989030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420475 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.413 local terms energy: -161.331176 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -579.639909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.639909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105355 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.002 local terms energy: -160.678003 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.207 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: 307 Temperature: 1.150000 Total energy: -555.210455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.210455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570935 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.007 local terms energy: -148.916337 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -503.706672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.706672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.460647 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.605 local terms energy: -131.985596 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -492.023897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.023897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.338696 (E_RNA) where: Base-Base interactions energy: -350.619 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.328 local terms energy: -142.391415 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -454.658196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.658196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.126270 (E_RNA) where: Base-Base interactions energy: -331.383 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.152 local terms energy: -128.590650 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 5.468 (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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -471.181906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.181906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.219237 (E_RNA) where: Base-Base interactions energy: -346.754 where: short stacking energy: -129.678 Base-Backbone interact. energy: -1.043 local terms energy: -127.421971 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 4.037 (S_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: 308 Temperature: 0.900000 Total energy: -585.442534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800146 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.008 local terms energy: -164.703459 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -582.635266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.635266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.990203 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.002 local terms energy: -159.479781 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -594.338044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512948 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.004 local terms energy: -168.167318 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -571.673993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908087 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.125 local terms energy: -145.117907 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -567.111696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.111696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433882 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.007 local terms energy: -154.679670 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -555.683419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039642 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.400 local terms energy: -154.418813 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -494.196665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.196665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.791518 (E_RNA) where: Base-Base interactions energy: -363.645 where: short stacking energy: -126.395 Base-Backbone interact. energy: 2.692 local terms energy: -133.838162 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -481.238756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.238756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.215622 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -123.665 Base-Backbone interact. energy: 0.754 local terms energy: -128.527487 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -36.778 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -480.354220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.354220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.306173 (E_RNA) where: Base-Base interactions energy: -344.726 where: short stacking energy: -128.849 Base-Backbone interact. energy: 0.703 local terms energy: -137.283607 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -468.262554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.262554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.210578 (E_RNA) where: Base-Base interactions energy: -348.262 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.933 local terms energy: -121.771668 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -586.282461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.282461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.741678 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.024 local terms energy: -162.717170 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -584.183556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.304511 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.412 local terms energy: -158.140611 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -52.129 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -579.184369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350214 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.003 local terms energy: -155.857417 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -559.615475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.615475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793786 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.160 local terms energy: -152.450610 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.321 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -574.737868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299665 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.122 local terms energy: -165.968517 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -563.835477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.835477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.261894 (E_RNA) where: Base-Base interactions energy: -406.479 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.001 local terms energy: -157.782592 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -496.812509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196059 (E_RNA) where: Base-Base interactions energy: -363.275 where: short stacking energy: -124.046 Base-Backbone interact. energy: -0.908 local terms energy: -133.013036 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -488.878626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.878626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.620129 (E_RNA) where: Base-Base interactions energy: -364.639 where: short stacking energy: -138.383 Base-Backbone interact. energy: 0.602 local terms energy: -127.583270 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -453.965915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.904208 (E_RNA) where: Base-Base interactions energy: -334.567 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.468 local terms energy: -120.869705 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -34.302 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -490.687074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.222008 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -136.892 Base-Backbone interact. energy: 0.043 local terms energy: -128.316993 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -594.860598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.303532 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.019 local terms energy: -160.613037 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -578.156571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.156571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531720 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.003 local terms energy: -153.902483 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -579.582149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.582149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889708 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.003 local terms energy: -163.060781 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -574.068806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.068806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286554 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.000 local terms energy: -156.857910 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.164 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -561.662293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.662293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311269 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.003 local terms energy: -147.548605 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.673 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -558.994307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265516 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.002 local terms energy: -152.144916 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -48.147 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -503.544984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.191043 (E_RNA) where: Base-Base interactions energy: -366.354 where: short stacking energy: -127.139 Base-Backbone interact. energy: 0.787 local terms energy: -138.623255 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -42.735 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: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -495.139933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.139933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.293429 (E_RNA) where: Base-Base interactions energy: -359.815 where: short stacking energy: -130.264 Base-Backbone interact. energy: 0.319 local terms energy: -138.797230 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -471.626870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.626870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.422052 (E_RNA) where: Base-Base interactions energy: -347.184 where: short stacking energy: -127.105 Base-Backbone interact. energy: 0.029 local terms energy: -125.267039 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -445.894575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.894575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.483602 (E_RNA) where: Base-Base interactions energy: -333.170 where: short stacking energy: -123.944 Base-Backbone interact. energy: 0.046 local terms energy: -115.359770 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -594.484537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.484537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.766561 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.001 local terms energy: -170.485483 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -51.591 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -581.119575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.119575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.456796 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.005 local terms energy: -155.541684 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -50.006 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -575.230599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433034 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.002 local terms energy: -155.177069 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -577.035510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.035510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272815 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.001 local terms energy: -161.279927 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -568.209817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.209817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.419648 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.001 local terms energy: -149.228510 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -560.056517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.056517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169355 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.002 local terms energy: -137.650106 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -502.301454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.301454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.026583 (E_RNA) where: Base-Base interactions energy: -368.559 where: short stacking energy: -128.717 Base-Backbone interact. energy: -0.838 local terms energy: -134.429087 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -491.437667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.437667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.339878 (E_RNA) where: Base-Base interactions energy: -352.428 where: short stacking energy: -138.282 Base-Backbone interact. energy: -0.400 local terms energy: -142.511667 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -39.887 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -470.491698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.491698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.820983 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -126.994 Base-Backbone interact. energy: 0.382 local terms energy: -129.568026 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -446.443801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.443801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.093610 (E_RNA) where: Base-Base interactions energy: -321.803 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.692 local terms energy: -128.598561 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -594.167561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202396 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.003 local terms energy: -164.250594 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.518 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -580.408383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.408383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741694 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.001 local terms energy: -152.042429 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -577.030814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.030814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448472 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.001 local terms energy: -159.738801 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -574.402735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934333 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.002 local terms energy: -159.925611 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -578.015044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225247 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.000 local terms energy: -156.687656 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -558.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857026 (E_RNA) where: Base-Base interactions energy: -403.737 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.211 local terms energy: -154.908769 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -50.214 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -490.254405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.254405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.420453 (E_RNA) where: Base-Base interactions energy: -368.335 where: short stacking energy: -130.330 Base-Backbone interact. energy: 1.095 local terms energy: -125.180432 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -495.670799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.670799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.596346 (E_RNA) where: Base-Base interactions energy: -360.177 where: short stacking energy: -126.182 Base-Backbone interact. energy: -1.668 local terms energy: -134.750913 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -38.083 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -407.527563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.527563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.994651 (E_RNA) where: Base-Base interactions energy: -303.457 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.753 local terms energy: -108.784565 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -470.903717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.903717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.516178 (E_RNA) where: Base-Base interactions energy: -350.525 where: short stacking energy: -140.283 Base-Backbone interact. energy: 0.278 local terms energy: -123.268435 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -594.798017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.009503 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.001 local terms energy: -163.957030 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -586.216011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667804 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.041 local terms energy: -168.938190 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -577.272391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549987 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.002 local terms energy: -154.084040 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -51.575 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -575.318868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.318868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703645 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.138 local terms energy: -155.898449 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -576.218373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.218373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536600 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.002 local terms energy: -159.565166 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -555.591409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.591409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.929235 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.281 local terms energy: -143.005671 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.957 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: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -506.260491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.260491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.867376 (E_RNA) where: Base-Base interactions energy: -377.631 where: short stacking energy: -133.733 Base-Backbone interact. energy: 3.818 local terms energy: -133.054238 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -490.630497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.630497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.443673 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -133.142 Base-Backbone interact. energy: 0.616 local terms energy: -112.056974 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -36.061 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -421.431941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.431941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.053612 (E_RNA) where: Base-Base interactions energy: -319.507 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.274 local terms energy: -107.272290 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 5.622 (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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -468.177074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.177074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.256721 (E_RNA) where: Base-Base interactions energy: -343.390 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.169 local terms energy: -128.698243 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 4.080 (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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -601.473721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.473721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613298 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.045 local terms energy: -169.703778 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -581.579997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753240 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -147.681944 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -49.693 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: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -578.164604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.164604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.732026 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -165.992 Base-Backbone interact. energy: 0.885 local terms energy: -162.340593 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -574.677687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.677687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.997418 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.001 local terms energy: -156.079275 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -565.365443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.365443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467940 (E_RNA) where: Base-Base interactions energy: -418.490 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.002 local terms energy: -146.976057 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -541.152179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.520389 (E_RNA) where: Base-Base interactions energy: -401.376 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.003 local terms energy: -140.141721 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -498.617204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.617204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535812 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -133.146 Base-Backbone interact. energy: -1.558 local terms energy: -137.508380 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -492.340220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.415479 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -131.190 Base-Backbone interact. energy: -1.674 local terms energy: -131.872883 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -472.365862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.365862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.940634 (E_RNA) where: Base-Base interactions energy: -357.946 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.439 local terms energy: -118.555280 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 4.575 (S_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: 314 Temperature: 1.350000 Total energy: -413.790947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.790947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.249137 (E_RNA) where: Base-Base interactions energy: -312.898 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.521 local terms energy: -107.830275 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -594.455670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.692620 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.000 local terms energy: -170.775485 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -585.553423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.553423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089486 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.000 local terms energy: -170.221247 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -584.967795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179606 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.014 local terms energy: -159.312455 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -579.855003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.855003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.995288 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -160.568910 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -564.596348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.596348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160716 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.001 local terms energy: -148.121685 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -506.843078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.843078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.610204 (E_RNA) where: Base-Base interactions energy: -365.304 where: short stacking energy: -131.799 Base-Backbone interact. energy: 0.168 local terms energy: -142.842806 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -547.599585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909647 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.007 local terms energy: -151.607739 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -492.659618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.659618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.167671 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -135.792 Base-Backbone interact. energy: -0.053 local terms energy: -136.310767 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -476.057090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.057090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.792641 (E_RNA) where: Base-Base interactions energy: -343.883 where: short stacking energy: -127.678 Base-Backbone interact. energy: -0.142 local terms energy: -137.767620 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -458.983623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.983623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.858786 (E_RNA) where: Base-Base interactions energy: -357.289 where: short stacking energy: -126.030 Base-Backbone interact. energy: 2.890 local terms energy: -105.459938 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -34.836 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -587.058498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.181400 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.002 local terms energy: -157.842137 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -583.995665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185439 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.001 local terms energy: -163.327949 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.460 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -566.910509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.910509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.249208 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.001 local terms energy: -150.402535 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -569.159263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569383 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.002 local terms energy: -147.586355 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -563.380881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.380881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033802 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.123 local terms energy: -161.528995 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -505.162000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.162000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.647010 (E_RNA) where: Base-Base interactions energy: -370.931 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.699 local terms energy: -134.971973 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -547.445035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721011 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.002 local terms energy: -143.326913 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -494.672679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.230384 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -130.400 Base-Backbone interact. energy: 3.177 local terms energy: -123.827929 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -39.243 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -490.681519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.681519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.330015 (E_RNA) where: Base-Base interactions energy: -363.237 where: short stacking energy: -129.837 Base-Backbone interact. energy: 0.981 local terms energy: -129.073975 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -39.013 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -456.327106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.327106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.344384 (E_RNA) where: Base-Base interactions energy: -341.489 where: short stacking energy: -125.091 Base-Backbone interact. energy: 1.100 local terms energy: -117.956250 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -604.537296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.775044 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.001 local terms energy: -166.909262 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -52.347 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -573.210731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484845 (E_RNA) where: Base-Base interactions energy: -420.299 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.740 local terms energy: -152.445300 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -583.324451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.324451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984393 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.009 local terms energy: -158.938620 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.776 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: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -577.567375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661331 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.001 local terms energy: -157.376734 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.378 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: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -566.799481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108173 (E_RNA) where: Base-Base interactions energy: -406.518 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.003 local terms energy: -160.586715 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -559.194251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.194251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644823 (E_RNA) where: Base-Base interactions energy: -404.397 where: short stacking energy: -154.950 Base-Backbone interact. energy: 0.620 local terms energy: -155.868132 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.028 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -492.036079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.036079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.326788 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.534 local terms energy: -128.573347 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -500.253779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.253779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.975087 (E_RNA) where: Base-Base interactions energy: -372.473 where: short stacking energy: -140.126 Base-Backbone interact. energy: 1.097 local terms energy: -129.599597 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -476.948261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.900807 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -122.064 Base-Backbone interact. energy: -1.322 local terms energy: -133.115637 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -480.147982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.147982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.959268 (E_RNA) where: Base-Base interactions energy: -353.350 where: short stacking energy: -133.735 Base-Backbone interact. energy: -0.669 local terms energy: -127.939580 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -587.132732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477135 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.002 local terms energy: -163.245912 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -51.543 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: 318 Temperature: 0.950000 Total energy: -578.326132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628685 (E_RNA) where: Base-Base interactions energy: -420.722 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.004 local terms energy: -157.902351 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -579.662732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174503 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.003 local terms energy: -157.217741 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -51.231 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -576.945112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.945112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399154 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.002 local terms energy: -161.384901 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.292 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -561.373942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990099 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.122 local terms energy: -152.172971 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -49.587 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -561.005615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844761 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.001 local terms energy: -156.676920 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.767 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -512.565883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.565883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.797920 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -144.711 Base-Backbone interact. energy: 0.625 local terms energy: -127.310560 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -41.547 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -478.201370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.201370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.872834 (E_RNA) where: Base-Base interactions energy: -358.807 where: short stacking energy: -128.349 Base-Backbone interact. energy: 5.420 local terms energy: -126.485211 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -498.170928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.641473 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -138.913 Base-Backbone interact. energy: 0.811 local terms energy: -123.712069 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 1.471 (S_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: 318 Temperature: 1.350000 Total energy: -471.385555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.385555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.955462 (E_RNA) where: Base-Base interactions energy: -345.293 where: short stacking energy: -130.831 Base-Backbone interact. energy: 0.724 local terms energy: -128.720545 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -583.003565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098070 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.001 local terms energy: -154.613368 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -579.974765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247118 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.001 local terms energy: -164.971727 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -575.288393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930791 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.042 local terms energy: -156.989303 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -580.027733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.027733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180034 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.000 local terms energy: -160.222225 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -49.894 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -566.600960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.600960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839758 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.005 local terms energy: -149.564621 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -516.846283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.846283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.131009 (E_RNA) where: Base-Base interactions energy: -386.513 where: short stacking energy: -139.587 Base-Backbone interact. energy: 0.173 local terms energy: -131.791018 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -553.072861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489231 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.001 local terms energy: -152.641524 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -500.260243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.260243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.329684 (E_RNA) where: Base-Base interactions energy: -367.316 where: short stacking energy: -137.785 Base-Backbone interact. energy: 1.077 local terms energy: -138.090911 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -481.470867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.470867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.001657 (E_RNA) where: Base-Base interactions energy: -352.955 where: short stacking energy: -130.711 Base-Backbone interact. energy: 0.902 local terms energy: -129.948959 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -480.324471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.324471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.942370 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -126.338 Base-Backbone interact. energy: 1.182 local terms energy: -123.261902 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.054 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -590.568225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.813221 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.550 local terms energy: -161.501526 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -584.116336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.116336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.270234 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.217 local terms energy: -155.395982 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -582.509771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.509771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.953177 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.004 local terms energy: -160.294454 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.485 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -569.658446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.658446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.094921 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.003 local terms energy: -158.117058 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -569.356843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.356843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725126 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.003 local terms energy: -157.154645 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -47.814 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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -517.994198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.860190 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -147.414 Base-Backbone interact. energy: 10.711 local terms energy: -147.153451 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -41.700 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -555.730560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183476 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.254 local terms energy: -149.213346 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -510.471992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.471992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.916926 (E_RNA) where: Base-Base interactions energy: -374.509 where: short stacking energy: -143.388 Base-Backbone interact. energy: -0.781 local terms energy: -136.627371 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -478.662931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.662931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.944467 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -132.396 Base-Backbone interact. energy: 0.581 local terms energy: -115.709560 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -447.517538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.517538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.960754 (E_RNA) where: Base-Base interactions energy: -325.509 where: short stacking energy: -123.150 Base-Backbone interact. energy: -0.673 local terms energy: -123.910268 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -596.825435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106177 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.001 local terms energy: -165.495596 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -586.057689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201241 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -172.469034 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -581.869474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314870 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.003 local terms energy: -157.947432 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -574.884914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.884914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231075 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.001 local terms energy: -158.757434 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -558.722777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.962274 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.002 local terms energy: -146.836359 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -559.798290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024799 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.093 local terms energy: -152.482572 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -508.332356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.332356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.504097 (E_RNA) where: Base-Base interactions energy: -395.756 where: short stacking energy: -142.712 Base-Backbone interact. energy: 1.807 local terms energy: -114.555226 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -491.280998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.280998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.009483 (E_RNA) where: Base-Base interactions energy: -358.899 where: short stacking energy: -132.909 Base-Backbone interact. energy: -0.442 local terms energy: -132.668274 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -37.493 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -475.129388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.129388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.411821 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -134.723 Base-Backbone interact. energy: 4.361 local terms energy: -122.837359 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -472.641334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.641334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.108952 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -128.662 Base-Backbone interact. energy: 3.983 local terms energy: -118.813930 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 3.468 (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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -590.696242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.873109 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.123 local terms energy: -162.096391 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.219 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -583.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656484 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.042 local terms energy: -156.113271 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -584.720164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.720164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771567 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.001 local terms energy: -162.974956 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -567.687658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069781 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.002 local terms energy: -149.096916 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.474 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -557.681642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.681642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.122288 (E_RNA) where: Base-Base interactions energy: -407.769 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.019 local terms energy: -150.334474 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -560.905780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.905780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.329763 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.002 local terms energy: -158.712388 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -517.889522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.889522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082180 (E_RNA) where: Base-Base interactions energy: -385.080 where: short stacking energy: -140.132 Base-Backbone interact. energy: 8.117 local terms energy: -141.118615 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -486.795479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.795479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.281190 (E_RNA) where: Base-Base interactions energy: -357.687 where: short stacking energy: -132.960 Base-Backbone interact. energy: 1.474 local terms energy: -132.068302 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -483.702419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.702419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.833033 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -125.870 Base-Backbone interact. energy: -1.088 local terms energy: -130.061464 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -470.627676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.627676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.301433 (E_RNA) where: Base-Base interactions energy: -345.913 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.329 local terms energy: -125.059501 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -598.219241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287899 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.000 local terms energy: -166.231365 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -581.285745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.704396 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.001 local terms energy: -158.787367 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.693 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: 323 Temperature: 1.000000 Total energy: -583.980915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.154174 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.000 local terms energy: -161.197732 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -568.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.685218 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.039 local terms energy: -158.383000 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.225 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -566.428284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.428284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765041 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.000 local terms energy: -161.344109 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -563.523718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.523718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.716453 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.000 local terms energy: -162.569294 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -500.655674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.655674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.469394 (E_RNA) where: Base-Base interactions energy: -371.842 where: short stacking energy: -136.664 Base-Backbone interact. energy: 7.841 local terms energy: -137.468799 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.814 (S_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: 323 Temperature: 1.250000 Total energy: -506.245993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.245993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.628955 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -147.941 Base-Backbone interact. energy: 4.864 local terms energy: -130.350531 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -472.170239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.170239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.714916 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -122.663 Base-Backbone interact. energy: 1.719 local terms energy: -125.065275 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -33.596 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -460.377739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.377739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.481333 (E_RNA) where: Base-Base interactions energy: -342.685 where: short stacking energy: -126.989 Base-Backbone interact. energy: -0.296 local terms energy: -118.500159 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 1.104 (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: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -590.320728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464690 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.004 local terms energy: -163.322708 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.964 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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -588.674241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194703 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.003 local terms energy: -156.730745 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.310 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -579.867304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.067711 (E_RNA) where: Base-Base interactions energy: -416.971 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.032 local terms energy: -163.065067 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -569.398249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.398249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.048376 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.005 local terms energy: -150.899658 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.885 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -574.358861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504771 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.657 local terms energy: -156.153795 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -565.423561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713672 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.001 local terms energy: -154.942392 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -48.753 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -514.438267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.438267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.169728 (E_RNA) where: Base-Base interactions energy: -377.107 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.056 local terms energy: -138.007394 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -40.727 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -495.394219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.394219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.739117 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -134.069 Base-Backbone interact. energy: 1.148 local terms energy: -130.569667 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -494.808447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.808447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543795 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.906 local terms energy: -133.894913 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -455.596481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.596481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.791697 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -130.626 Base-Backbone interact. energy: -0.838 local terms energy: -121.230227 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -590.894970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285617 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.003 local terms energy: -168.596449 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -587.405257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992176 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.032 local terms energy: -166.257635 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -51.239 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -585.150557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392033 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.010 local terms energy: -160.633344 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.852 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -564.645242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.066575 (E_RNA) where: Base-Base interactions energy: -412.012 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.004 local terms energy: -153.050341 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -572.699667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247258 (E_RNA) where: Base-Base interactions energy: -408.283 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.019 local terms energy: -164.944921 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.187 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: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -561.766053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.304136 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.001 local terms energy: -154.571865 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -507.073682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.073682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.649891 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -136.589 Base-Backbone interact. energy: 1.157 local terms energy: -136.999804 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -40.687 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -480.826100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.826100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.036635 (E_RNA) where: Base-Base interactions energy: -357.588 where: short stacking energy: -130.203 Base-Backbone interact. energy: -0.216 local terms energy: -129.233341 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -488.060855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.060855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.429287 (E_RNA) where: Base-Base interactions energy: -359.121 where: short stacking energy: -133.653 Base-Backbone interact. energy: 1.406 local terms energy: -130.714250 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -36.756 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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -455.995775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.995775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.960871 (E_RNA) where: Base-Base interactions energy: -340.957 where: short stacking energy: -120.158 Base-Backbone interact. energy: -0.269 local terms energy: -117.735536 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -32.427 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -593.598346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.887738 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.041 local terms energy: -171.452102 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -585.532248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661543 (E_RNA) where: Base-Base interactions energy: -427.927 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.019 local terms energy: -157.715601 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -52.374 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: 326 Temperature: 1.000000 Total energy: -577.771932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890156 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.034 local terms energy: -157.020705 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -49.822 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -562.975651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.975651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.161361 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.037 local terms energy: -152.989844 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -566.612310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.078258 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.278 local terms energy: -159.228001 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -44.503 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -558.280328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432639 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.004 local terms energy: -154.567801 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -505.271377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.271377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906669 (E_RNA) where: Base-Base interactions energy: -374.681 where: short stacking energy: -134.028 Base-Backbone interact. energy: 2.793 local terms energy: -134.019103 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -486.968224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.968224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.425220 (E_RNA) where: Base-Base interactions energy: -369.731 where: short stacking energy: -136.194 Base-Backbone interact. energy: 3.195 local terms energy: -121.889223 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -38.149 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: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -465.046629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.046629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.799644 (E_RNA) where: Base-Base interactions energy: -343.449 where: short stacking energy: -126.036 Base-Backbone interact. energy: -0.522 local terms energy: -124.828813 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -483.101666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.101666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.780593 (E_RNA) where: Base-Base interactions energy: -361.347 where: short stacking energy: -132.350 Base-Backbone interact. energy: -0.333 local terms energy: -122.099922 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.507 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: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -588.918135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.918135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308923 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.002 local terms energy: -165.740159 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -582.121416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383684 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.002 local terms energy: -161.286811 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.597 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -574.625050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.205385 (E_RNA) where: Base-Base interactions energy: -414.112 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.001 local terms energy: -161.399273 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -571.404003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562560 (E_RNA) where: Base-Base interactions energy: -417.924 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.625 local terms energy: -153.013824 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -552.622841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.871143 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.010 local terms energy: -148.853814 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -562.039796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.039796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.174201 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.012 local terms energy: -148.515344 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -47.522 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: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -488.314760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.314760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.326142 (E_RNA) where: Base-Base interactions energy: -354.140 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.149 local terms energy: -139.529375 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -479.406373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.406373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.171448 (E_RNA) where: Base-Base interactions energy: -350.178 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.340 local terms energy: -131.652616 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -493.835828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.835828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.600938 (E_RNA) where: Base-Base interactions energy: -359.881 where: short stacking energy: -134.522 Base-Backbone interact. energy: 0.007 local terms energy: -137.726843 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 3.765 (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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -455.667163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.667163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.356567 (E_RNA) where: Base-Base interactions energy: -338.116 where: short stacking energy: -133.217 Base-Backbone interact. energy: 0.022 local terms energy: -125.262118 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -588.731835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.731835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092058 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.007 local terms energy: -163.670353 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -578.261029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450330 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -157.632530 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -575.339255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.339255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742737 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.002 local terms energy: -159.246259 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -577.111628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113176 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.001 local terms energy: -165.063333 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -570.395755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.581717 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.002 local terms energy: -147.667236 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -545.416382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618371 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.017 local terms energy: -147.799815 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -494.335154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.335154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.591475 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -136.243 Base-Backbone interact. energy: -0.037 local terms energy: -128.358554 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -478.234996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.234996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.873069 (E_RNA) where: Base-Base interactions energy: -352.697 where: short stacking energy: -135.383 Base-Backbone interact. energy: -0.084 local terms energy: -130.091840 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 4.638 (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: 328 Temperature: 1.300000 Total energy: -501.892695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.892695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.328162 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -138.910 Base-Backbone interact. energy: -0.655 local terms energy: -123.611647 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -447.568051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.568051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.647961 (E_RNA) where: Base-Base interactions energy: -344.195 where: short stacking energy: -126.788 Base-Backbone interact. energy: 3.953 local terms energy: -110.406240 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 3.080 (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: 329 Temperature: 0.900000 Total energy: -589.297271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.297271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635592 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.025 local terms energy: -166.464288 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -587.186681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.186681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.497135 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.004 local terms energy: -158.341080 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.503 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -573.751148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973336 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.011 local terms energy: -157.792004 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -45.330 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -582.830416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.830416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.547523 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.002 local terms energy: -162.190702 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.717 (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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -564.101553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.101553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488755 (E_RNA) where: Base-Base interactions energy: -409.205 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.004 local terms energy: -155.279553 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.507 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -548.064463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.680911 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.016 local terms energy: -143.739430 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -495.014149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.014149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.977653 (E_RNA) where: Base-Base interactions energy: -365.103 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.034 local terms energy: -131.982409 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -501.562758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389428 (E_RNA) where: Base-Base interactions energy: -367.564 where: short stacking energy: -138.928 Base-Backbone interact. energy: 1.632 local terms energy: -137.457488 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 1.827 (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: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -447.738502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.738502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.074840 (E_RNA) where: Base-Base interactions energy: -329.099 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.908 local terms energy: -124.067962 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -477.653164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.653164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.806296 (E_RNA) where: Base-Base interactions energy: -357.146 where: short stacking energy: -125.970 Base-Backbone interact. energy: 0.810 local terms energy: -123.470389 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -39.568 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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -595.926392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.012874 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.001 local terms energy: -166.545830 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -587.557593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838096 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.006 local terms energy: -160.460761 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -575.879087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992322 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.007 local terms energy: -158.630673 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -572.005313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.005313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381389 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.002 local terms energy: -158.451417 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -561.976187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993762 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.125 local terms energy: -156.778510 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -548.231752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.231752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.507495 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.001 local terms energy: -140.860418 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.323 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -506.734293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.734293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.171611 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -134.762 Base-Backbone interact. energy: 2.574 local terms energy: -129.177128 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -39.108 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: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -477.925067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.925067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108312 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -126.878 Base-Backbone interact. energy: 0.961 local terms energy: -119.304571 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -465.713844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.713844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.439317 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -121.292 Base-Backbone interact. energy: 2.373 local terms energy: -118.062887 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -457.765740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.765740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.961373 (E_RNA) where: Base-Base interactions energy: -341.957 where: short stacking energy: -120.416 Base-Backbone interact. energy: 0.143 local terms energy: -117.147496 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -596.743963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.743963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920646 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.002 local terms energy: -166.768164 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -577.913245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.913245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.216597 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.001 local terms energy: -158.613205 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.783 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -578.595209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064351 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.003 local terms energy: -163.163489 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.796 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: 331 Temperature: 1.050000 Total energy: -570.961421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.435101 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.002 local terms energy: -151.625568 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -557.493138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.493138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.825118 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.006 local terms energy: -156.053636 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -519.998363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.998363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.513557 (E_RNA) where: Base-Base interactions energy: -380.667 where: short stacking energy: -144.279 Base-Backbone interact. energy: 0.626 local terms energy: -140.472103 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -559.065264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.065264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.414840 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.576 local terms energy: -144.433868 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -469.897392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.897392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.205060 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -123.880 Base-Backbone interact. energy: -0.009 local terms energy: -124.029813 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -457.238275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.238275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.186205 (E_RNA) where: Base-Base interactions energy: -348.632 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.921 local terms energy: -116.188822 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -451.153791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.153791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.384442 (E_RNA) where: Base-Base interactions energy: -342.792 where: short stacking energy: -125.792 Base-Backbone interact. energy: 2.378 local terms energy: -113.970545 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -596.707970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954819 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.002 local terms energy: -160.057753 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -582.210870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.366524 (E_RNA) where: Base-Base interactions energy: -427.117 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.003 local terms energy: -156.245988 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -574.136681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.136681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777705 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.001 local terms energy: -153.988545 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.849 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: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -574.991066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004213 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.001 local terms energy: -161.635147 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -570.767321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.767321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057120 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.002 local terms energy: -158.556428 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -510.712563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.712563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.128118 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -136.709 Base-Backbone interact. energy: 0.471 local terms energy: -137.676819 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -41.310 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: 332 Temperature: 1.200000 Total energy: -542.426461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.426461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.145815 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.004 local terms energy: -140.120520 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -483.128707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.128707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.571088 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -136.648 Base-Backbone interact. energy: -1.007 local terms energy: -114.874796 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -469.797588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.797588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.811453 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.474 local terms energy: -124.460606 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -466.342116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.342116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.327709 (E_RNA) where: Base-Base interactions energy: -338.193 where: short stacking energy: -129.837 Base-Backbone interact. energy: 0.331 local terms energy: -131.466498 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -587.143330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.330756 (E_RNA) where: Base-Base interactions energy: -412.205 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.006 local terms energy: -175.119492 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -49.376 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -578.514946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.514946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.635467 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.002 local terms energy: -165.173855 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.598 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: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -577.970130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160977 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.002 local terms energy: -160.734597 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.545231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987762 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.136 local terms energy: -161.151352 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -560.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.645400 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.001 local terms energy: -157.290572 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -50.810 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: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -556.835031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258730 (E_RNA) where: Base-Base interactions energy: -403.551 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.024 local terms energy: -153.683019 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.962 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: 333 Temperature: 1.200000 Total energy: -504.694581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.694581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.371754 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -137.057 Base-Backbone interact. energy: 0.277 local terms energy: -139.346281 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -483.753629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.753629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.179654 (E_RNA) where: Base-Base interactions energy: -349.657 where: short stacking energy: -122.097 Base-Backbone interact. energy: 0.717 local terms energy: -136.238992 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -462.881571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.881571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.625935 (E_RNA) where: Base-Base interactions energy: -347.698 where: short stacking energy: -123.510 Base-Backbone interact. energy: -0.874 local terms energy: -116.054360 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -461.897718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.897718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.071040 (E_RNA) where: Base-Base interactions energy: -339.400 where: short stacking energy: -126.681 Base-Backbone interact. energy: 0.383 local terms energy: -126.053743 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -592.256578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674391 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.001 local terms energy: -162.026219 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -581.868420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247506 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.122 local terms energy: -160.084966 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -577.536329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.536329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.669984 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.001 local terms energy: -161.330825 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -580.860654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003244 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.000 local terms energy: -161.298713 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -570.211417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333570 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.004 local terms energy: -157.346368 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -51.768 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -549.689611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.689611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814732 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.047 local terms energy: -147.151260 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.137 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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -509.287800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.287800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.921236 (E_RNA) where: Base-Base interactions energy: -378.417 where: short stacking energy: -141.283 Base-Backbone interact. energy: 3.863 local terms energy: -136.366518 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 1.633 (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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -468.928355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.928355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.542132 (E_RNA) where: Base-Base interactions energy: -344.137 where: short stacking energy: -129.915 Base-Backbone interact. energy: 2.343 local terms energy: -129.748032 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -454.576314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.576314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.501678 (E_RNA) where: Base-Base interactions energy: -322.554 where: short stacking energy: -121.842 Base-Backbone interact. energy: -0.007 local terms energy: -135.634081 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -449.505861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.505861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.347546 (E_RNA) where: Base-Base interactions energy: -334.939 where: short stacking energy: -123.985 Base-Backbone interact. energy: 1.682 local terms energy: -118.090993 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -603.526349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676993 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.087 local terms energy: -174.062179 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -50.269 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -581.683768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929722 (E_RNA) where: Base-Base interactions energy: -426.305 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.168 local terms energy: -155.456551 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -581.045698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.045698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.198768 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -161.487216 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -51.842 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -564.634611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839098 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.002 local terms energy: -149.634534 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -50.903 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -564.239717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.239717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.055440 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.004 local terms energy: -154.678517 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -46.976 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -510.196019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.196019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.668767 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -137.226 Base-Backbone interact. energy: 2.341 local terms energy: -143.246653 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -39.237 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -556.066991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.066991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.381473 (E_RNA) where: Base-Base interactions energy: -402.134 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.004 local terms energy: -154.243731 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -465.668826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.668826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.932216 (E_RNA) where: Base-Base interactions energy: -337.062 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.095 local terms energy: -131.774692 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -475.859579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.859579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.950170 (E_RNA) where: Base-Base interactions energy: -352.847 where: short stacking energy: -133.902 Base-Backbone interact. energy: 2.019 local terms energy: -129.766438 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -464.792261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.267329 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.670 local terms energy: -119.141803 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -593.210003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815557 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.024 local terms energy: -169.357647 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.898 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -582.179206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351724 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.000 local terms energy: -162.778406 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -572.753146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111647 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.122 local terms energy: -164.293554 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -572.533371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656322 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.004 local terms energy: -154.374010 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -565.552810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060718 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.019 local terms energy: -157.703164 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -510.585501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.585501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.395587 (E_RNA) where: Base-Base interactions energy: -377.984 where: short stacking energy: -133.490 Base-Backbone interact. energy: -0.415 local terms energy: -133.996530 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -549.274663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.274663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617915 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.220 local terms energy: -151.772882 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -475.354965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.354965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.161496 (E_RNA) where: Base-Base interactions energy: -347.230 where: short stacking energy: -127.082 Base-Backbone interact. energy: -0.007 local terms energy: -132.925021 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -472.649348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.893988 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -132.631 Base-Backbone interact. energy: 0.476 local terms energy: -117.802608 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -467.551233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.551233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.094556 (E_RNA) where: Base-Base interactions energy: -346.588 where: short stacking energy: -126.577 Base-Backbone interact. energy: 0.328 local terms energy: -123.969858 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -598.973776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106347 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.001 local terms energy: -168.927404 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -51.877 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: 337 Temperature: 0.950000 Total energy: -583.016418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249446 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.001 local terms energy: -151.367135 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -573.885940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.885940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524494 (E_RNA) where: Base-Base interactions energy: -410.544 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.001 local terms energy: -164.565397 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -572.738278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.738278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879452 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.179 local terms energy: -158.852016 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.352 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -567.168691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496644 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -149.138670 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -555.504449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.504449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573473 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.019 local terms energy: -144.189153 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -511.571017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.571017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.259777 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -140.848 Base-Backbone interact. energy: 1.657 local terms energy: -138.241289 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -485.039787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.039787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.801896 (E_RNA) where: Base-Base interactions energy: -352.438 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.887 local terms energy: -135.476899 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -478.355974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.355974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.593400 (E_RNA) where: Base-Base interactions energy: -354.380 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.049 local terms energy: -127.164538 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -463.487016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.487016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.670774 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -130.656 Base-Backbone interact. energy: 0.828 local terms energy: -113.870274 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -592.232786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.232786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.587388 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.001 local terms energy: -161.342483 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -579.211736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508611 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.006 local terms energy: -159.734916 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -579.636787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.027182 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -160.991061 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -571.036285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483037 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.001 local terms energy: -150.175031 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -550.891744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.891744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.094460 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.003 local terms energy: -136.456094 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -559.054473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.054473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310059 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.001 local terms energy: -150.226443 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.893 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -499.294753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.294753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.940102 (E_RNA) where: Base-Base interactions energy: -363.393 where: short stacking energy: -123.925 Base-Backbone interact. energy: 0.822 local terms energy: -138.368456 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 1.645 (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: 338 Temperature: 1.250000 Total energy: -475.206273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.537770 (E_RNA) where: Base-Base interactions energy: -355.859 where: short stacking energy: -120.337 Base-Backbone interact. energy: -0.037 local terms energy: -119.641095 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -471.990620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.990620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.950181 (E_RNA) where: Base-Base interactions energy: -346.275 where: short stacking energy: -125.696 Base-Backbone interact. energy: 0.720 local terms energy: -128.395344 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.960 (S_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: 338 Temperature: 1.350000 Total energy: -462.455165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.455165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.820832 (E_RNA) where: Base-Base interactions energy: -353.266 where: short stacking energy: -132.953 Base-Backbone interact. energy: 1.551 local terms energy: -114.106344 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -593.189300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.189300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649524 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.002 local terms energy: -165.413598 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -577.404743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718990 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.001 local terms energy: -163.876538 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -577.217678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.217678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612255 (E_RNA) where: Base-Base interactions energy: -425.669 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.005 local terms energy: -151.938051 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.163 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -576.700167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054422 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.011 local terms energy: -161.741889 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -47.975 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -557.903142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.903142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048825 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.002 local terms energy: -150.065253 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -505.618387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.618387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.360923 (E_RNA) where: Base-Base interactions energy: -374.707 where: short stacking energy: -135.651 Base-Backbone interact. energy: 0.225 local terms energy: -132.878688 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -553.884633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.884633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.299324 (E_RNA) where: Base-Base interactions energy: -406.376 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.001 local terms energy: -147.923156 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -488.490000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.490000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.788401 (E_RNA) where: Base-Base interactions energy: -363.207 where: short stacking energy: -135.678 Base-Backbone interact. energy: 4.691 local terms energy: -132.272141 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -464.646497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.646497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.352792 (E_RNA) where: Base-Base interactions energy: -353.357 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.325 local terms energy: -113.671091 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -462.674389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.674389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.432969 (E_RNA) where: Base-Base interactions energy: -347.042 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.636 local terms energy: -118.384544 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -591.528910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.528910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804196 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.001 local terms energy: -165.257899 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -589.268648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893886 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.001 local terms energy: -163.714284 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.497 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: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -579.355647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636813 (E_RNA) where: Base-Base interactions energy: -421.424 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.157 local terms energy: -158.055266 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -48.245 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -565.276960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.454289 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.014 local terms energy: -148.610974 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.017 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: 340 Temperature: 1.100000 Total energy: -521.372966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.582409 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.556 local terms energy: -126.767793 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -554.639804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.639804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.967411 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.266 local terms energy: -149.914514 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.045 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -545.786956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.786956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.320601 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.002 local terms energy: -146.972348 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -483.886616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.886616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.213742 (E_RNA) where: Base-Base interactions energy: -346.003 where: short stacking energy: -130.002 Base-Backbone interact. energy: 0.013 local terms energy: -142.223267 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -477.099176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.099176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.183073 (E_RNA) where: Base-Base interactions energy: -349.283 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.345 local terms energy: -133.555334 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -458.885666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.885666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.864656 (E_RNA) where: Base-Base interactions energy: -335.105 where: short stacking energy: -124.623 Base-Backbone interact. energy: -0.864 local terms energy: -125.181044 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -590.583927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.723923 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.001 local terms energy: -167.389825 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -583.531777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.906317 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.001 local terms energy: -166.131615 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.729 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -582.113848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.155153 (E_RNA) where: Base-Base interactions energy: -420.514 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.007 local terms energy: -161.634136 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -571.429383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242140 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.007 local terms energy: -156.945525 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.424 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -526.772342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.772342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.629891 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.566 local terms energy: -137.878725 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.190 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -544.283471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.786010 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.004 local terms energy: -147.736707 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -45.794 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -544.738526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.738526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.141145 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.182 local terms energy: -141.550186 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -483.365767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.365767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.647318 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -132.637 Base-Backbone interact. energy: 1.457 local terms energy: -124.538970 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -469.707965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.707965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.431641 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -138.238 Base-Backbone interact. energy: 0.256 local terms energy: -111.668844 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -481.014750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.014750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.103862 (E_RNA) where: Base-Base interactions energy: -360.060 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.729 local terms energy: -123.751999 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -596.821325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.821325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956637 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.166 local terms energy: -170.204590 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -588.066062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258593 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.002 local terms energy: -165.775161 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -564.306902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.306902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581278 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.003 local terms energy: -144.511392 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -564.041377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699137 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.003 local terms energy: -151.355980 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.126 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -559.552541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.852141 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.002 local terms energy: -143.255330 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -504.559001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.559001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.344875 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -147.904 Base-Backbone interact. energy: 6.072 local terms energy: -120.158212 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -495.438622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.438622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.453505 (E_RNA) where: Base-Base interactions energy: -376.018 where: short stacking energy: -144.132 Base-Backbone interact. energy: 0.297 local terms energy: -120.732318 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -34.399 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -550.073017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.073017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.597577 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.006 local terms energy: -141.672072 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -479.518544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.518544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899424 (E_RNA) where: Base-Base interactions energy: -362.582 where: short stacking energy: -136.212 Base-Backbone interact. energy: -0.158 local terms energy: -123.159590 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -459.487294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.487294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.150917 (E_RNA) where: Base-Base interactions energy: -339.878 where: short stacking energy: -124.311 Base-Backbone interact. energy: 3.720 local terms energy: -125.993610 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -594.849332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890016 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.002 local terms energy: -161.903410 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -579.077477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.077477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152395 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.124 local terms energy: -161.557373 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -569.333604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397191 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.001 local terms energy: -155.010157 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -47.202 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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -566.249400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539479 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.001 local terms energy: -152.301702 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.961 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -562.341225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.894636 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.011 local terms energy: -149.772103 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -500.036060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.036060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.677135 (E_RNA) where: Base-Base interactions energy: -356.617 where: short stacking energy: -126.330 Base-Backbone interact. energy: 0.994 local terms energy: -146.054013 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -488.420681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.420681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.562851 (E_RNA) where: Base-Base interactions energy: -357.988 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.861 local terms energy: -130.714027 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -37.004 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -545.805928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038283 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.044 local terms energy: -135.779222 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -491.100539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.100539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.151610 (E_RNA) where: Base-Base interactions energy: -360.758 where: short stacking energy: -132.762 Base-Backbone interact. energy: -1.169 local terms energy: -132.943584 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -477.373002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.373002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.800729 (E_RNA) where: Base-Base interactions energy: -345.989 where: short stacking energy: -128.600 Base-Backbone interact. energy: 1.018 local terms energy: -133.829919 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -591.918758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088604 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.566575 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -592.346602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593880 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.281 local terms energy: -169.848436 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -53.253 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -574.726301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.726301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857709 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.001 local terms energy: -152.108661 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.017 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -568.429501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681685 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.002 local terms energy: -150.892149 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -559.240083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.240083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751992 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.005 local terms energy: -153.492196 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -494.822283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.822283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.479664 (E_RNA) where: Base-Base interactions energy: -363.255 where: short stacking energy: -135.919 Base-Backbone interact. energy: -0.544 local terms energy: -131.680655 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -37.733 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: 344 Temperature: 1.200000 Total energy: -554.995427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217029 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.004 local terms energy: -153.816166 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -480.087195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.087195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.904116 (E_RNA) where: Base-Base interactions energy: -358.102 where: short stacking energy: -131.141 Base-Backbone interact. energy: 2.636 local terms energy: -127.438587 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -40.257 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -459.085783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.085783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.543780 (E_RNA) where: Base-Base interactions energy: -348.688 where: short stacking energy: -130.151 Base-Backbone interact. energy: 0.846 local terms energy: -113.702301 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -481.814399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.814399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.215604 (E_RNA) where: Base-Base interactions energy: -357.944 where: short stacking energy: -132.419 Base-Backbone interact. energy: 2.886 local terms energy: -130.252187 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -589.801630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156788 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.000 local terms energy: -166.639248 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -587.804757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.804757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.271139 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.002 local terms energy: -169.117683 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -589.794367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011442 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.238 local terms energy: -168.179315 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -570.692757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685675 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.001 local terms energy: -152.112863 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.005 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -577.371422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.371422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633572 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.000 local terms energy: -159.936049 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.719 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -552.810928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.810928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304655 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.007 local terms energy: -148.403465 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.070 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -487.797822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.797822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.715880 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.438 local terms energy: -131.269850 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -479.468553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.468553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.936424 (E_RNA) where: Base-Base interactions energy: -358.788 where: short stacking energy: -128.646 Base-Backbone interact. energy: 1.054 local terms energy: -123.202789 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -466.442380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.442380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.491576 (E_RNA) where: Base-Base interactions energy: -347.290 where: short stacking energy: -129.893 Base-Backbone interact. energy: -0.122 local terms energy: -121.079185 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -499.270178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.270178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.410989 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.974 local terms energy: -134.854712 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -587.105503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.267879 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.001 local terms energy: -157.656342 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -588.544067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773301 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.001 local terms energy: -163.099896 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -47.917 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -568.491037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.491037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.062852 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.032 local terms energy: -151.473365 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.318 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -572.604536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.604536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985693 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.001 local terms energy: -157.848447 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.657 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -559.407473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.407473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.612096 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.001 local terms energy: -145.918204 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -558.911342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114388 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.013 local terms energy: -150.524526 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -46.653 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -488.714587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.714587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.508278 (E_RNA) where: Base-Base interactions energy: -380.596 where: short stacking energy: -134.856 Base-Backbone interact. energy: 2.075 local terms energy: -110.987330 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -496.085668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.085668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.250769 (E_RNA) where: Base-Base interactions energy: -370.669 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.726 local terms energy: -125.856064 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -485.175414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.175414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.316501 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -134.482 Base-Backbone interact. energy: 2.310 local terms energy: -118.744349 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -415.497127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.497127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.801098 (E_RNA) where: Base-Base interactions energy: -305.684 where: short stacking energy: -111.945 Base-Backbone interact. energy: 4.752 local terms energy: -123.869452 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 9.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -590.854376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.854376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.112011 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.007 local terms energy: -160.931649 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -590.214892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.214892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664749 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.575 local terms energy: -170.186465 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -582.168651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522402 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.290 local terms energy: -157.512874 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -576.453188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.678542 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.001 local terms energy: -158.631605 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -551.919094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.919094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.192876 (E_RNA) where: Base-Base interactions energy: -407.209 where: short stacking energy: -155.295 Base-Backbone interact. energy: 0.332 local terms energy: -145.316312 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -556.735497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.267002 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.001 local terms energy: -155.736662 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -491.255633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.255633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.281274 (E_RNA) where: Base-Base interactions energy: -372.505 where: short stacking energy: -135.463 Base-Backbone interact. energy: 1.951 local terms energy: -121.726800 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -34.960 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -488.674058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.674058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.448640 (E_RNA) where: Base-Base interactions energy: -361.136 where: short stacking energy: -130.453 Base-Backbone interact. energy: -1.778 local terms energy: -126.732309 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.775 (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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -490.647577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.539661 (E_RNA) where: Base-Base interactions energy: -362.494 where: short stacking energy: -137.871 Base-Backbone interact. energy: 1.449 local terms energy: -130.495296 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -38.282 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: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -415.187699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.187699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.826392 (E_RNA) where: Base-Base interactions energy: -303.382 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.103 local terms energy: -122.341482 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 10.639 (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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -597.722869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.218666 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.043 local terms energy: -166.561013 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -585.598371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.598371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725579 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.244 local terms energy: -158.610321 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -578.566807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695456 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.004 local terms energy: -155.905912 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -572.138047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434741 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.004 local terms energy: -153.088943 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -559.876225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.213780 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.006 local terms energy: -148.811377 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -560.925822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.925822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.036348 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.289 local terms energy: -148.684215 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -522.709945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.709945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.554982 (E_RNA) where: Base-Base interactions energy: -381.962 where: short stacking energy: -141.869 Base-Backbone interact. energy: -1.011 local terms energy: -141.829990 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -488.043488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.043488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.670290 (E_RNA) where: Base-Base interactions energy: -369.111 where: short stacking energy: -135.018 Base-Backbone interact. energy: 3.856 local terms energy: -123.416074 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -38.975 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -462.539362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.539362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.746352 (E_RNA) where: Base-Base interactions energy: -341.518 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.709 local terms energy: -121.519088 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -409.403877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.403877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.901786 (E_RNA) where: Base-Base interactions energy: -309.588 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.128 local terms energy: -107.185535 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -595.931355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174563 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.000 local terms energy: -171.117011 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -589.804703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.301024 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.001 local terms energy: -163.875095 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -582.265889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379983 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.002 local terms energy: -162.239739 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -568.131056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523511 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.020 local terms energy: -155.275881 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -567.733650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958166 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.001 local terms energy: -155.171536 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.600 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -571.568748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081105 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.007 local terms energy: -157.620549 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.227 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -521.107715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.107715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.148324 (E_RNA) where: Base-Base interactions energy: -383.542 where: short stacking energy: -150.453 Base-Backbone interact. energy: 3.013 local terms energy: -142.928526 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -482.754356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.754356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.321609 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.142 local terms energy: -127.573651 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -483.963341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.963341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.719441 (E_RNA) where: Base-Base interactions energy: -356.988 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.452 local terms energy: -129.279622 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 2.756 (S_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: 349 Temperature: 1.350000 Total energy: -408.550229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.550229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.561311 (E_RNA) where: Base-Base interactions energy: -302.328 where: short stacking energy: -109.669 Base-Backbone interact. energy: 0.124 local terms energy: -115.357426 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 9.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -596.397944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466262 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.000 local terms energy: -169.197828 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -582.064838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.347261 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.000 local terms energy: -163.193064 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -578.161107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.161107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823775 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.000 local terms energy: -151.132056 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -48.724 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -570.624738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879569 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.003 local terms energy: -157.203262 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -51.323 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -570.505318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410755 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.608 local terms energy: -155.104320 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -552.565579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.565579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.934720 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.006 local terms energy: -144.525201 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -47.092 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -486.303018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.303018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.860971 (E_RNA) where: Base-Base interactions energy: -353.607 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.576 local terms energy: -134.677727 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -506.556561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.556561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.243013 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -143.129 Base-Backbone interact. energy: 2.071 local terms energy: -130.385276 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -495.413436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.413436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.530754 (E_RNA) where: Base-Base interactions energy: -370.426 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.833 local terms energy: -125.271708 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -423.909865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.909865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.548508 (E_RNA) where: Base-Base interactions energy: -307.598 where: short stacking energy: -118.441 Base-Backbone interact. energy: 3.157 local terms energy: -127.106972 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -595.796778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.796778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.840199 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.002 local terms energy: -174.048211 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -591.719362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.719362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995777 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.001 local terms energy: -158.410494 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.014 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -575.338296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.338296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725572 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.042 local terms energy: -156.027889 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -570.079645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.079645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306599 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.001 local terms energy: -157.018436 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -46.946 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: 351 Temperature: 1.100000 Total energy: -571.738512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960941 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -159.380145 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.716 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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -561.980787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.980787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.656966 (E_RNA) where: Base-Base interactions energy: -408.545 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.005 local terms energy: -154.107185 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.943 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -507.983358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.983358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998009 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.910 local terms energy: -127.768245 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -38.741 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -488.948089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.948089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082051 (E_RNA) where: Base-Base interactions energy: -352.905 where: short stacking energy: -128.594 Base-Backbone interact. energy: 2.219 local terms energy: -138.395338 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -489.274919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.571452 (E_RNA) where: Base-Base interactions energy: -362.030 where: short stacking energy: -134.371 Base-Backbone interact. energy: 0.680 local terms energy: -130.226206 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -404.273770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.273770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.449423 (E_RNA) where: Base-Base interactions energy: -299.734 where: short stacking energy: -108.654 Base-Backbone interact. energy: 0.577 local terms energy: -113.876673 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -588.319010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439791 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.002 local terms energy: -166.006503 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -50.678 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -586.301436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.946343 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.001 local terms energy: -162.018322 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -52.998 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -574.720240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.968117 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.002 local terms energy: -155.961434 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.869 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -561.522941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793118 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -153.462 Base-Backbone interact. energy: 0.992 local terms energy: -155.815375 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -562.081574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.081574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.280732 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -157.677 Base-Backbone interact. energy: 2.149 local terms energy: -153.640235 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -563.362201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.362201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.027762 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.006 local terms energy: -151.968371 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -515.310420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.310420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.753149 (E_RNA) where: Base-Base interactions energy: -381.780 where: short stacking energy: -143.118 Base-Backbone interact. energy: 2.554 local terms energy: -136.526961 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -503.567964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.567964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.180524 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -139.907 Base-Backbone interact. energy: -1.149 local terms energy: -122.921868 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -409.199420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.199420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.402376 (E_RNA) where: Base-Base interactions energy: -305.620 where: short stacking energy: -107.796 Base-Backbone interact. energy: 1.337 local terms energy: -110.119381 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -494.520897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.520897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.032462 (E_RNA) where: Base-Base interactions energy: -360.240 where: short stacking energy: -130.095 Base-Backbone interact. energy: 1.292 local terms energy: -137.084291 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -598.221319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525705 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.239 local terms energy: -176.639026 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -51.085 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: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -584.881630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.881630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354376 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.001 local terms energy: -164.468627 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -573.073953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224720 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -154.748 Base-Backbone interact. energy: 0.106 local terms energy: -151.958335 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -50.111 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -571.486210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.956669 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.282 local terms energy: -153.411745 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -571.938053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476714 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.003 local terms energy: -157.129215 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -555.154021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.620337 (E_RNA) where: Base-Base interactions energy: -414.503 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.159 local terms energy: -140.958393 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -49.467 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -520.981177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.332096 (E_RNA) where: Base-Base interactions energy: -383.974 where: short stacking energy: -142.788 Base-Backbone interact. energy: 0.899 local terms energy: -140.256442 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -492.687112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.687112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.243584 (E_RNA) where: Base-Base interactions energy: -363.078 where: short stacking energy: -134.505 Base-Backbone interact. energy: -1.137 local terms energy: -130.028154 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -414.552508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.552508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.270623 (E_RNA) where: Base-Base interactions energy: -300.751 where: short stacking energy: -112.263 Base-Backbone interact. energy: -0.586 local terms energy: -117.933670 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -492.723500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.723500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.269241 (E_RNA) where: Base-Base interactions energy: -358.772 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.879 local terms energy: -133.617354 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -40.648 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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -594.325416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629422 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.002 local terms energy: -172.473171 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -51.053 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -577.754381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959220 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.024 local terms energy: -157.297853 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -581.229201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.288232 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.166 local terms energy: -158.895952 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -576.527526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.527526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639993 (E_RNA) where: Base-Base interactions energy: -419.060 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.245 local terms energy: -157.335438 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -577.321065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.321065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398888 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.002 local terms energy: -157.466492 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.377 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -559.655688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792659 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.001 local terms energy: -151.799272 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -502.622528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.622528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.377066 (E_RNA) where: Base-Base interactions energy: -378.305 where: short stacking energy: -136.022 Base-Backbone interact. energy: -1.333 local terms energy: -123.739165 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -496.868153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.343416 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -135.333 Base-Backbone interact. energy: 1.574 local terms energy: -127.640850 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -36.948 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -495.163541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.163541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.205829 (E_RNA) where: Base-Base interactions energy: -350.367 where: short stacking energy: -131.427 Base-Backbone interact. energy: -1.201 local terms energy: -145.638367 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -412.238329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.238329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.469640 (E_RNA) where: Base-Base interactions energy: -293.039 where: short stacking energy: -109.072 Base-Backbone interact. energy: -0.286 local terms energy: -122.144189 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -597.807426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981999 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.044 local terms energy: -166.443744 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -590.381984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.381984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504096 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.043 local terms energy: -161.109226 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.094 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: 355 Temperature: 1.000000 Total energy: -580.924650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.924650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273089 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.003 local terms energy: -155.660411 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -571.859829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217773 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.172 local terms energy: -155.579573 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -49.537 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: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -557.823589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.823589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381037 (E_RNA) where: Base-Base interactions energy: -405.206 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.001 local terms energy: -153.174444 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -553.231348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.231348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.982841 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.515 local terms energy: -145.850737 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -51.040 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: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -498.611796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.611796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.654825 (E_RNA) where: Base-Base interactions energy: -365.321 where: short stacking energy: -140.968 Base-Backbone interact. energy: -1.742 local terms energy: -133.591630 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -514.393093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.393093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.218438 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -138.581 Base-Backbone interact. energy: 1.759 local terms energy: -134.544216 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -40.448 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -497.148760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.148760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.905165 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -133.347 Base-Backbone interact. energy: 1.897 local terms energy: -132.183777 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.756 (S_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: 355 Temperature: 1.350000 Total energy: -415.484164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.484164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.308397 (E_RNA) where: Base-Base interactions energy: -305.823 where: short stacking energy: -118.081 Base-Backbone interact. energy: 0.321 local terms energy: -118.806779 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -604.224055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894803 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.000 local terms energy: -169.785277 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -589.277487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.277487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300862 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.485462 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -589.482266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691863 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.000 local terms energy: -159.439243 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -569.612321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.612321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.149881 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.000 local terms energy: -158.519119 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -563.442247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590838 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.001 local terms energy: -145.192043 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -538.374123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.779145 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.058 local terms energy: -132.578921 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -514.531955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.531955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.478297 (E_RNA) where: Base-Base interactions energy: -375.544 where: short stacking energy: -142.697 Base-Backbone interact. energy: 2.198 local terms energy: -144.132066 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -479.590401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.590401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.580185 (E_RNA) where: Base-Base interactions energy: -343.664 where: short stacking energy: -128.397 Base-Backbone interact. energy: -1.265 local terms energy: -137.651336 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -486.213574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.213574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725518 (E_RNA) where: Base-Base interactions energy: -374.414 where: short stacking energy: -140.270 Base-Backbone interact. energy: 5.475 local terms energy: -117.786216 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -425.906446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.906446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.708335 (E_RNA) where: Base-Base interactions energy: -312.459 where: short stacking energy: -106.220 Base-Backbone interact. energy: 0.312 local terms energy: -118.561053 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -592.421923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561593 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.008 local terms energy: -162.570499 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -578.540866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590472 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.026 local terms energy: -158.629103 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.241 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -579.165852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.405076 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.001 local terms energy: -160.483405 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -562.863187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265218 (E_RNA) where: Base-Base interactions energy: -416.863 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.002 local terms energy: -146.400603 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.167 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -571.393363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635656 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.004 local terms energy: -157.813230 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -526.412080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.412080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790145 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -141.451 Base-Backbone interact. energy: -1.638 local terms energy: -138.845688 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -537.127457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.705894 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.166 local terms energy: -133.707667 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -496.074224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.074224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.925952 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -138.505 Base-Backbone interact. energy: 7.019 local terms energy: -124.033167 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -38.503 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -489.061258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.061258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.935393 (E_RNA) where: Base-Base interactions energy: -362.385 where: short stacking energy: -135.734 Base-Backbone interact. energy: 0.385 local terms energy: -127.935000 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -399.973837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.973837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.675962 (E_RNA) where: Base-Base interactions energy: -295.176 where: short stacking energy: -108.107 Base-Backbone interact. energy: 4.311 local terms energy: -113.810821 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -595.842912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060585 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.000 local terms energy: -171.222410 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -582.867241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958061 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.001 local terms energy: -165.607033 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -588.733209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826706 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.000 local terms energy: -153.736082 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -557.424039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.548716 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.248 local terms energy: -155.449052 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -562.505743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.505743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673388 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.019 local terms energy: -161.692926 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -517.952157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.952157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.015695 (E_RNA) where: Base-Base interactions energy: -374.142 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.917 local terms energy: -143.956919 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -534.161946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.161946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.536615 (E_RNA) where: Base-Base interactions energy: -390.986 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.001 local terms energy: -143.550101 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -501.308493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.308493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.189827 (E_RNA) where: Base-Base interactions energy: -369.495 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.078 local terms energy: -133.727910 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -390.017740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.017740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.686850 (E_RNA) where: Base-Base interactions energy: -277.232 where: short stacking energy: -102.140 Base-Backbone interact. energy: -1.527 local terms energy: -116.927308 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -465.244198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.244198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.454892 (E_RNA) where: Base-Base interactions energy: -351.533 where: short stacking energy: -126.038 Base-Backbone interact. energy: -0.808 local terms energy: -116.113411 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 3.211 (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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -598.516666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.516666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738646 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.001 local terms energy: -168.320510 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.400 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -582.900211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052051 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.001 local terms energy: -150.449355 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -585.530772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059826 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.000 local terms energy: -175.114646 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -576.003670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959297 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.003 local terms energy: -162.748900 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -569.153354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.153354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.347556 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.002 local terms energy: -156.860520 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -550.866804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215024 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.009 local terms energy: -150.120215 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -524.460261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.460261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.810999 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -143.864 Base-Backbone interact. energy: -1.059 local terms energy: -144.646773 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -42.039 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -492.079118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.079118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.580038 (E_RNA) where: Base-Base interactions energy: -362.248 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.015 local terms energy: -130.904468 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -400.859556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.859556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.732253 (E_RNA) where: Base-Base interactions energy: -291.180 where: short stacking energy: -107.541 Base-Backbone interact. energy: 4.090 local terms energy: -119.642205 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -454.833289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.833289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.335512 (E_RNA) where: Base-Base interactions energy: -343.202 where: short stacking energy: -126.765 Base-Backbone interact. energy: 3.625 local terms energy: -118.758633 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 3.502 (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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -594.735398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.165246 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.002 local terms energy: -166.424221 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -592.704380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171823 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.000 local terms energy: -176.684179 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -579.924300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.991658 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.045 local terms energy: -157.709461 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -576.707970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110837 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -149.544404 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -47.886 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: 360 Temperature: 1.100000 Total energy: -567.813323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.813323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141122 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.001 local terms energy: -151.391762 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -550.856561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.856561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116280 (E_RNA) where: Base-Base interactions energy: -395.878 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.036 local terms energy: -155.201663 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -510.048491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.048491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.131349 (E_RNA) where: Base-Base interactions energy: -368.556 where: short stacking energy: -141.495 Base-Backbone interact. energy: 0.708 local terms energy: -143.283756 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -493.320562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.320562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.888123 (E_RNA) where: Base-Base interactions energy: -376.370 where: short stacking energy: -134.982 Base-Backbone interact. energy: -1.024 local terms energy: -116.494249 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -481.444002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.444002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.258887 (E_RNA) where: Base-Base interactions energy: -354.457 where: short stacking energy: -133.628 Base-Backbone interact. energy: 1.598 local terms energy: -129.399909 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.768 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: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -407.930272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.930272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.368196 (E_RNA) where: Base-Base interactions energy: -295.996 where: short stacking energy: -108.779 Base-Backbone interact. energy: 0.371 local terms energy: -120.743942 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -595.841688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.841688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097478 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.003 local terms energy: -163.375309 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -52.074 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -585.453369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.453369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700979 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.001 local terms energy: -156.812485 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.482 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: 361 Temperature: 1.000000 Total energy: -582.351643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.510552 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.002 local terms energy: -169.761363 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -49.886 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: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -563.223748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.223748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736720 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.001 local terms energy: -160.224902 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -566.062076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167641 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -141.660538 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -553.545961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943997 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.002 local terms energy: -154.562751 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.905 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: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -503.059288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.059288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.913206 (E_RNA) where: Base-Base interactions energy: -367.121 where: short stacking energy: -143.369 Base-Backbone interact. energy: 1.732 local terms energy: -139.524826 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 1.854 (S_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: 361 Temperature: 1.250000 Total energy: -482.114555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.114555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.657408 (E_RNA) where: Base-Base interactions energy: -356.747 where: short stacking energy: -133.192 Base-Backbone interact. energy: -0.432 local terms energy: -125.478177 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -35.454 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -490.673059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.673059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.528860 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -131.112 Base-Backbone interact. energy: 0.266 local terms energy: -126.751141 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -406.468163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.468163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.820624 (E_RNA) where: Base-Base interactions energy: -297.284 where: short stacking energy: -110.100 Base-Backbone interact. energy: 1.553 local terms energy: -114.088909 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -593.686059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021199 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.002 local terms energy: -165.190440 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -588.328884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648918 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.006 local terms energy: -161.153794 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -48.398 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -576.200453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.421254 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.340824 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -573.025763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.025763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.426805 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.002 local terms energy: -157.596915 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -560.809399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.544176 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.283 local terms energy: -151.807569 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.115 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -552.073270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448136 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.001 local terms energy: -147.587672 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -498.556153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.556153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.702619 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.583 local terms energy: -132.668050 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -489.822813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.822813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135562 (E_RNA) where: Base-Base interactions energy: -365.611 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.363 local terms energy: -127.161516 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -488.254629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.254629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.515919 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -131.886 Base-Backbone interact. energy: 0.922 local terms energy: -131.041515 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -392.927015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.927015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.878491 (E_RNA) where: Base-Base interactions energy: -280.491 where: short stacking energy: -108.664 Base-Backbone interact. energy: 3.236 local terms energy: -122.623733 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -586.616932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.870175 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.042 local terms energy: -154.720703 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -50.332 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -589.234866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391756 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.002 local terms energy: -161.335059 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.368 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -570.195286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759498 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.001 local terms energy: -147.024418 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -581.700914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010255 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.005 local terms energy: -165.958746 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -563.196070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.196070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376427 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.001 local terms energy: -145.899057 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -560.241939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.241939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.544835 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.040 local terms energy: -148.429035 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -50.896 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: 363 Temperature: 1.200000 Total energy: -512.796012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.796012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.517302 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -142.567 Base-Backbone interact. energy: 2.684 local terms energy: -128.875235 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -502.948054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.948054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.289109 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -140.959 Base-Backbone interact. energy: 0.379 local terms energy: -140.111657 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -470.236088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.236088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.713085 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -134.763 Base-Backbone interact. energy: 0.934 local terms energy: -118.027061 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -367.071673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.071673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.145311 (E_RNA) where: Base-Base interactions energy: -272.616 where: short stacking energy: -103.374 Base-Backbone interact. energy: 0.034 local terms energy: -108.563512 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 14.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -598.580519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.580519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050030 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.042 local terms energy: -166.479131 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -51.380 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -581.725803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480174 (E_RNA) where: Base-Base interactions energy: -427.033 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.002 local terms energy: -155.445069 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.777 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -579.182815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.535459 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.002 local terms energy: -152.028334 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -571.812783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393422 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.239 local terms energy: -162.676577 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -567.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790285 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.002 local terms energy: -156.247530 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -558.511855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.511855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.620976 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.010 local terms energy: -138.898590 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -504.360811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.360811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.436692 (E_RNA) where: Base-Base interactions energy: -372.367 where: short stacking energy: -127.896 Base-Backbone interact. energy: -0.191 local terms energy: -134.877847 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 3.076 (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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -493.649985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.649985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.664677 (E_RNA) where: Base-Base interactions energy: -361.283 where: short stacking energy: -131.013 Base-Backbone interact. energy: -0.452 local terms energy: -132.929572 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -469.202181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.202181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.493946 (E_RNA) where: Base-Base interactions energy: -346.420 where: short stacking energy: -127.497 Base-Backbone interact. energy: 3.114 local terms energy: -128.187383 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -379.966332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.966332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.704041 (E_RNA) where: Base-Base interactions energy: -284.244 where: short stacking energy: -103.330 Base-Backbone interact. energy: 8.051 local terms energy: -110.511153 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -588.385185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733123 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.238 local terms energy: -158.334224 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -594.936646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.936646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170219 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.123 local terms energy: -170.660692 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.308 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -574.061780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.061780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197215 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.002 local terms energy: -160.572731 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -571.673336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969809 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -147.397627 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -557.893991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.893991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510905 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.001 local terms energy: -157.868120 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -564.020571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387645 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.005 local terms energy: -151.365044 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -511.427412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.427412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726705 (E_RNA) where: Base-Base interactions energy: -373.623 where: short stacking energy: -129.681 Base-Backbone interact. energy: 1.845 local terms energy: -141.948851 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 2.299 (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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -501.715230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.715230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.177609 (E_RNA) where: Base-Base interactions energy: -376.662 where: short stacking energy: -140.631 Base-Backbone interact. energy: 0.618 local terms energy: -126.133713 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -39.609 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -479.805485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.805485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.578941 (E_RNA) where: Base-Base interactions energy: -368.624 where: short stacking energy: -132.005 Base-Backbone interact. energy: 3.015 local terms energy: -118.969540 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -381.721526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.721526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.268349 (E_RNA) where: Base-Base interactions energy: -297.382 where: short stacking energy: -117.254 Base-Backbone interact. energy: 1.498 local terms energy: -94.384779 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -599.320757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608173 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.002 local terms energy: -174.280352 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -51.881 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -587.988029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.327276 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.005 local terms energy: -166.221217 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -572.753270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237574 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.007 local terms energy: -150.005296 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -48.941 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -573.048223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501027 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.293 local terms energy: -153.028276 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -570.412041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892791 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.001 local terms energy: -161.278494 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -549.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.292975 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.123 local terms energy: -149.216210 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -509.461819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.461819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.929237 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -139.754 Base-Backbone interact. energy: -0.918 local terms energy: -126.944134 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -38.901 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -486.905626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.905626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.136610 (E_RNA) where: Base-Base interactions energy: -341.938 where: short stacking energy: -130.034 Base-Backbone interact. energy: 1.222 local terms energy: -148.420048 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -489.418234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.418234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392233 (E_RNA) where: Base-Base interactions energy: -361.720 where: short stacking energy: -137.883 Base-Backbone interact. energy: 3.349 local terms energy: -132.021340 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -35.699 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -383.562563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.562563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.559574 (E_RNA) where: Base-Base interactions energy: -269.789 where: short stacking energy: -100.777 Base-Backbone interact. energy: 1.187 local terms energy: -124.957981 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -602.991666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.168470 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.000 local terms energy: -165.263253 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -583.880094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.880094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256737 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.001 local terms energy: -167.927083 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -577.674389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.674389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970870 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.000 local terms energy: -150.935880 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -573.342995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.342995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714044 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.016 local terms energy: -157.245708 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -49.843 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -568.052085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.423294 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.007 local terms energy: -145.721147 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.164 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: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -571.146706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668650 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.003 local terms energy: -167.945179 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -517.237259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.237259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.972038 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -143.375 Base-Backbone interact. energy: 0.831 local terms energy: -133.137083 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -487.146049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.146049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.708179 (E_RNA) where: Base-Base interactions energy: -355.757 where: short stacking energy: -135.543 Base-Backbone interact. energy: -0.464 local terms energy: -132.486610 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -38.699 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: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -482.634935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.634935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.665025 (E_RNA) where: Base-Base interactions energy: -353.290 where: short stacking energy: -118.874 Base-Backbone interact. energy: -0.293 local terms energy: -131.081222 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -335.389097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.389097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.297035 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -82.768 Base-Backbone interact. energy: 1.234 local terms energy: -110.963110 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 14.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -593.867868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.867868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000141 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.240 local terms energy: -168.884698 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -580.703188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.018082 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.011 local terms energy: -155.910962 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -579.735785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889671 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.019 local terms energy: -163.748032 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -561.331488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018207 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.011 local terms energy: -150.324845 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -564.113619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575435 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.002 local terms energy: -159.328598 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -560.302800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.302800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494197 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.164 local terms energy: -152.203570 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -517.495437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.495437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.486480 (E_RNA) where: Base-Base interactions energy: -376.644 where: short stacking energy: -141.944 Base-Backbone interact. energy: 1.182 local terms energy: -143.023981 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -498.851334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.851334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.080739 (E_RNA) where: Base-Base interactions energy: -365.248 where: short stacking energy: -136.390 Base-Backbone interact. energy: 1.387 local terms energy: -136.219451 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -468.961213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.961213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.059455 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -115.216 Base-Backbone interact. energy: 0.212 local terms energy: -126.968144 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -34.723 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -347.135036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.135036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.983698 (E_RNA) where: Base-Base interactions energy: -253.057 where: short stacking energy: -101.972 Base-Backbone interact. energy: 1.362 local terms energy: -106.288735 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 10.849 (S_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: 369 Temperature: 0.900000 Total energy: -593.530608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882229 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.001 local terms energy: -166.933555 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.058035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263261 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.004 local terms energy: -168.588160 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -574.737912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653923 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.005 local terms energy: -160.591262 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.655 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -577.342722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.342722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.655614 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.795198 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -570.784778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081033 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.000 local terms energy: -158.093221 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -564.716364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.716364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.295398 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.001 local terms energy: -149.678604 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.473 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -497.189303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.189303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.394967 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -139.481 Base-Backbone interact. energy: 0.194 local terms energy: -139.720902 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -496.812554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.453198 (E_RNA) where: Base-Base interactions energy: -379.212 where: short stacking energy: -143.393 Base-Backbone interact. energy: 2.452 local terms energy: -120.693438 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -36.611 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: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -448.488509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.488509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.840173 (E_RNA) where: Base-Base interactions energy: -323.203 where: short stacking energy: -114.101 Base-Backbone interact. energy: 1.176 local terms energy: -128.813715 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -380.832346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.832346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.739730 (E_RNA) where: Base-Base interactions energy: -282.525 where: short stacking energy: -103.936 Base-Backbone interact. energy: 5.033 local terms energy: -115.247694 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -594.060525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467115 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.174 local terms energy: -169.520807 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -587.489111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.813097 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.004 local terms energy: -161.249761 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -583.703272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.703272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.842938 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.000 local terms energy: -156.472240 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -582.376077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.507680 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.002 local terms energy: -162.569722 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -559.788563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.788563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152836 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.015 local terms energy: -156.060724 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.985 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -558.734615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998399 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.004 local terms energy: -153.061953 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.973 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -502.336012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.336012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.391292 (E_RNA) where: Base-Base interactions energy: -374.026 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.624 local terms energy: -131.741338 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -506.623235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.623235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348255 (E_RNA) where: Base-Base interactions energy: -373.321 where: short stacking energy: -137.731 Base-Backbone interact. energy: 1.782 local terms energy: -135.809601 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -484.670435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.670435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.593992 (E_RNA) where: Base-Base interactions energy: -364.899 where: short stacking energy: -139.946 Base-Backbone interact. energy: 1.815 local terms energy: -126.510077 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -346.583303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.583303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.117219 (E_RNA) where: Base-Base interactions energy: -257.547 where: short stacking energy: -88.114 Base-Backbone interact. energy: 0.114 local terms energy: -99.954049 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 10.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -592.844605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.844605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410670 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.026 local terms energy: -167.680704 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -587.770481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093440 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.000 local terms energy: -165.495212 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -596.064271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359435 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.002 local terms energy: -166.881217 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -51.273 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -567.150495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459513 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.007 local terms energy: -160.140109 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -569.846434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035050 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.010 local terms energy: -156.088529 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -49.538 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -566.089772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.089772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.288411 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.002 local terms energy: -143.438412 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.836 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: 371 Temperature: 1.200000 Total energy: -498.040237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.040237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446562 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -136.457 Base-Backbone interact. energy: 0.681 local terms energy: -117.951144 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -482.040525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.040525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.183033 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -126.976 Base-Backbone interact. energy: 0.712 local terms energy: -130.783807 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -493.737527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.737527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.846604 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -134.699 Base-Backbone interact. energy: 0.895 local terms energy: -128.334072 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -373.779971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.779971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.251155 (E_RNA) where: Base-Base interactions energy: -289.762 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.127 local terms energy: -100.361710 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 16.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -595.873505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.403114 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.588 local terms energy: -167.568582 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -51.940 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: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -593.448888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835661 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.001 local terms energy: -163.795996 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.898 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -570.809925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.809925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030207 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.001 local terms energy: -161.960296 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -567.321676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.321676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572036 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.001 local terms energy: -152.637443 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -50.056 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -566.042060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.939591 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.002 local terms energy: -151.697999 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -49.787 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -555.788271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.788271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.064386 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.004 local terms energy: -154.396640 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -48.666 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -497.858255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.858255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.116777 (E_RNA) where: Base-Base interactions energy: -371.390 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.623 local terms energy: -132.104122 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -470.723260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.723260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.738122 (E_RNA) where: Base-Base interactions energy: -339.741 where: short stacking energy: -115.332 Base-Backbone interact. energy: 1.050 local terms energy: -133.046331 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -486.739399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.739399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.327254 (E_RNA) where: Base-Base interactions energy: -383.415 where: short stacking energy: -141.935 Base-Backbone interact. energy: -1.008 local terms energy: -105.622150 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -405.404190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.404190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.783439 (E_RNA) where: Base-Base interactions energy: -313.262 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.006 local terms energy: -96.515917 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -603.209482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.405335 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.013 local terms energy: -167.532087 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -52.874 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -576.477785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669822 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -161.471 Base-Backbone interact. energy: 0.396 local terms energy: -155.384612 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -579.200881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470681 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.239 local terms energy: -156.448961 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -573.219321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321459 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.157 local terms energy: -160.559017 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -570.318354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479455 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.000 local terms energy: -164.089754 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -50.511 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -553.131867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.686504 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.006 local terms energy: -151.893693 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -45.801 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -507.012113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.012113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483493 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -134.962 Base-Backbone interact. energy: 0.356 local terms energy: -132.174274 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -37.167 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -498.495385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.400566 (E_RNA) where: Base-Base interactions energy: -372.169 where: short stacking energy: -132.060 Base-Backbone interact. energy: 1.321 local terms energy: -131.693183 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -467.703838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.703838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.020909 (E_RNA) where: Base-Base interactions energy: -337.816 where: short stacking energy: -123.100 Base-Backbone interact. energy: 0.410 local terms energy: -131.615568 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -33.962 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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -440.080458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.080458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.601781 (E_RNA) where: Base-Base interactions energy: -315.107 where: short stacking energy: -114.032 Base-Backbone interact. energy: -1.278 local terms energy: -128.216857 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -590.626113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945918 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.001 local terms energy: -168.933313 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -582.003555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.003555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484568 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.002 local terms energy: -160.459770 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -583.616810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031715 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.002 local terms energy: -156.949330 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.686 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: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -575.960063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182462 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.239 local terms energy: -163.057908 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -566.837118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.254890 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.000 local terms energy: -156.113193 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -561.794852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197194 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.002 local terms energy: -158.001786 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -520.976849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.513384 (E_RNA) where: Base-Base interactions energy: -394.135 where: short stacking energy: -146.280 Base-Backbone interact. energy: 1.904 local terms energy: -129.282847 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -38.235 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -495.337717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.337717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.139592 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -134.216 Base-Backbone interact. energy: 0.810 local terms energy: -134.464393 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -453.535575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.535575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.285943 (E_RNA) where: Base-Base interactions energy: -329.423 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.087 local terms energy: -127.776071 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -483.258527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.258527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.007382 (E_RNA) where: Base-Base interactions energy: -353.489 where: short stacking energy: -127.054 Base-Backbone interact. energy: -0.456 local terms energy: -130.062463 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -37.744 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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -595.548157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.966936 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.001 local terms energy: -167.493135 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -48.338 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: 375 Temperature: 0.950000 Total energy: -587.380576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673945 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.001 local terms energy: -161.365183 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -584.975526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.394235 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.239 local terms energy: -158.365751 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.798 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -574.361999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867135 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -160.015559 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -567.768256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.768256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894971 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.360 local terms energy: -152.873164 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -560.402634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664803 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.001 local terms energy: -154.965133 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -514.153393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.153393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.074160 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -147.469 Base-Backbone interact. energy: 2.542 local terms energy: -122.258983 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -508.334320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.334320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.908309 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -140.986 Base-Backbone interact. energy: 1.060 local terms energy: -130.065404 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -433.580605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.580605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.468138 (E_RNA) where: Base-Base interactions energy: -326.995 where: short stacking energy: -110.679 Base-Backbone interact. energy: 2.642 local terms energy: -114.116036 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 4.888 (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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -470.317162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.317162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.733235 (E_RNA) where: Base-Base interactions energy: -342.993 where: short stacking energy: -123.561 Base-Backbone interact. energy: -0.022 local terms energy: -130.718889 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -590.903152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.903152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176783 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.001 local terms energy: -165.625922 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -571.707936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.707936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.943607 (E_RNA) where: Base-Base interactions energy: -416.701 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.001 local terms energy: -155.242264 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -583.179259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.634257 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.291 local terms energy: -163.701685 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -49.164 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: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -570.974029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199082 (E_RNA) where: Base-Base interactions energy: -417.193 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.002 local terms energy: -154.004710 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -561.194560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.194560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592463 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.002 local terms energy: -155.042444 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -552.672556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.672556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017829 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.001 local terms energy: -148.853129 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -508.005635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.005635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958307 (E_RNA) where: Base-Base interactions energy: -379.773 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.621 local terms energy: -128.564092 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -41.152 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -494.154980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.154980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.941851 (E_RNA) where: Base-Base interactions energy: -364.967 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.277 local terms energy: -130.697341 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.787 (S_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: 376 Temperature: 1.300000 Total energy: -489.461127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.461127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.685883 (E_RNA) where: Base-Base interactions energy: -368.259 where: short stacking energy: -133.382 Base-Backbone interact. energy: 4.321 local terms energy: -126.747861 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -421.012227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.012227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.667223 (E_RNA) where: Base-Base interactions energy: -310.390 where: short stacking energy: -102.742 Base-Backbone interact. energy: 0.154 local terms energy: -116.431094 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -589.953230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.953230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167602 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -162.177 Base-Backbone interact. energy: 0.995 local terms energy: -167.407965 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -588.905606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.905606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133909 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.000 local terms energy: -165.486172 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -570.921344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.420357 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.314 local terms energy: -149.165341 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -578.165858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.465140 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.000 local terms energy: -159.036223 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -573.171057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.171057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630169 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.547150 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -553.448582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678653 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.001 local terms energy: -144.485511 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -48.399 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -509.481743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.481743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.271412 (E_RNA) where: Base-Base interactions energy: -373.133 where: short stacking energy: -135.227 Base-Backbone interact. energy: 2.712 local terms energy: -139.850787 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -495.406159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.406159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.091365 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -138.328 Base-Backbone interact. energy: 0.068 local terms energy: -139.385071 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 10.685 (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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -477.850559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.523693 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -129.555 Base-Backbone interact. energy: -1.160 local terms energy: -119.311469 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -411.565350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.565350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.855527 (E_RNA) where: Base-Base interactions energy: -306.676 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.260 local terms energy: -107.919220 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -595.090893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279625 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.007 local terms energy: -166.607985 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.466 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -593.038668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.038668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180495 (E_RNA) where: Base-Base interactions energy: -426.191 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.010 local terms energy: -166.980288 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -51.575 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -577.809589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019930 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.001 local terms energy: -160.590413 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -47.443 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -561.068912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390672 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.004 local terms energy: -151.220700 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.456 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: 378 Temperature: 1.100000 Total energy: -578.355535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881618 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.002 local terms energy: -168.301881 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -564.327523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.596114 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.002 local terms energy: -148.243518 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -521.643627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.643627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.620707 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -151.247 Base-Backbone interact. energy: 1.073 local terms energy: -139.470801 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -42.239 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -506.491474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.491474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.669504 (E_RNA) where: Base-Base interactions energy: -374.097 where: short stacking energy: -141.551 Base-Backbone interact. energy: 1.200 local terms energy: -134.772059 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 1.178 (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: 378 Temperature: 1.300000 Total energy: -506.771777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.771777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.103219 (E_RNA) where: Base-Base interactions energy: -375.819 where: short stacking energy: -126.634 Base-Backbone interact. energy: -0.442 local terms energy: -130.841360 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -393.488250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.488250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.157002 (E_RNA) where: Base-Base interactions energy: -293.817 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.203 local terms energy: -108.629327 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -588.981948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351804 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.001 local terms energy: -174.014724 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -584.037028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.037028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.260060 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.000 local terms energy: -159.416021 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -575.381630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.381630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843464 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.001 local terms energy: -162.770938 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -574.256842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639008 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.011 local terms energy: -153.353836 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.061 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -555.776383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.776383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215209 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.014 local terms energy: -146.699498 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.439 (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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -571.033534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833510 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.002 local terms energy: -157.140512 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -511.889023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.211205 (E_RNA) where: Base-Base interactions energy: -384.453 where: short stacking energy: -132.126 Base-Backbone interact. energy: 2.720 local terms energy: -130.478645 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -39.108 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: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -508.696600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.696600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.246478 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.420 local terms energy: -139.811787 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -496.869532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.869532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.367325 (E_RNA) where: Base-Base interactions energy: -369.074 where: short stacking energy: -138.790 Base-Backbone interact. energy: 0.355 local terms energy: -131.648143 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -393.160924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.160924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.743638 (E_RNA) where: Base-Base interactions energy: -291.737 where: short stacking energy: -108.366 Base-Backbone interact. energy: -1.476 local terms energy: -109.629202 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -600.718349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.718349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007904 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.290 local terms energy: -164.172151 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -587.303109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.447438 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -159.800299 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -577.625085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.059020 (E_RNA) where: Base-Base interactions energy: -409.508 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.001 local terms energy: -168.550739 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -569.960062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.222161 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.100048 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.402 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -564.638009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.638009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008218 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.003 local terms energy: -149.953270 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -50.207 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: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -559.193106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.193106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318534 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.003 local terms energy: -148.558225 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -493.793341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.793341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.908395 (E_RNA) where: Base-Base interactions energy: -375.337 where: short stacking energy: -138.670 Base-Backbone interact. energy: 0.751 local terms energy: -123.351374 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -503.138299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.138299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.667747 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -135.719 Base-Backbone interact. energy: 0.861 local terms energy: -128.914414 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -470.457689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.457689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.303741 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -127.770 Base-Backbone interact. energy: 3.747 local terms energy: -127.635553 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 1.846 (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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -387.609524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.609524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.975900 (E_RNA) where: Base-Base interactions energy: -273.931 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.469 local terms energy: -124.881966 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 11.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -595.662239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863388 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.000 local terms energy: -169.454749 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -52.206 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -581.250214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.250214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401640 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.283 local terms energy: -165.174897 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -583.523125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.523125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056140 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.001 local terms energy: -163.182349 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -577.174319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.174319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.250913 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.001 local terms energy: -160.357907 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -569.046347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.046347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232306 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.001 local terms energy: -164.737255 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -556.413182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.931620 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.005 local terms energy: -146.844903 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -513.996513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.996513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.895545 (E_RNA) where: Base-Base interactions energy: -370.263 where: short stacking energy: -138.756 Base-Backbone interact. energy: 0.387 local terms energy: -145.090444 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -512.969011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.969011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386219 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.601 local terms energy: -136.175549 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -40.499 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: 381 Temperature: 1.300000 Total energy: -497.356606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.244062 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -136.581 Base-Backbone interact. energy: 1.869 local terms energy: -128.154760 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -398.258353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.258353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.727296 (E_RNA) where: Base-Base interactions energy: -298.365 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.692 local terms energy: -111.844739 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 11.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -588.458697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.458697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877358 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.042 local terms energy: -160.640858 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.104 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -584.770972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.303821 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.000 local terms energy: -161.992636 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -576.503384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.673951 (E_RNA) where: Base-Base interactions energy: -415.607 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.000 local terms energy: -161.066187 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -51.290 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -577.477859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139398 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.007 local terms energy: -158.268524 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -557.715596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.046498 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.068 local terms energy: -146.982176 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -570.393389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.393389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956576 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.008 local terms energy: -159.449015 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -504.200953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.200953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982727 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -139.788 Base-Backbone interact. energy: 0.259 local terms energy: -122.867511 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -40.844 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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -499.377563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.377563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.579405 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -133.311 Base-Backbone interact. energy: -0.244 local terms energy: -133.469559 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -495.950548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.950548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.889213 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.604 local terms energy: -123.975037 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -35.493 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: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -397.442670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.442670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.282820 (E_RNA) where: Base-Base interactions energy: -290.652 where: short stacking energy: -102.299 Base-Backbone interact. energy: 1.300 local terms energy: -115.019065 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -594.853571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175866 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.443 local terms energy: -165.804595 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.660 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -583.750681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169848 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -161.384225 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -50.733 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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -581.892610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.170468 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.000 local terms energy: -161.146304 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.132 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -569.939129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223765 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.215 local terms energy: -148.437329 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -574.259436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435540 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.002 local terms energy: -159.160612 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -568.374588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.374588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658224 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.001 local terms energy: -154.212857 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -509.695141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.060048 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.861 local terms energy: -130.631507 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -499.090754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.090754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.857834 (E_RNA) where: Base-Base interactions energy: -370.015 where: short stacking energy: -133.611 Base-Backbone interact. energy: -0.269 local terms energy: -129.574130 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.599 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -488.733722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.733722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.533875 (E_RNA) where: Base-Base interactions energy: -355.845 where: short stacking energy: -130.367 Base-Backbone interact. energy: 1.055 local terms energy: -136.744513 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -377.853087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.853087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.922177 (E_RNA) where: Base-Base interactions energy: -271.505 where: short stacking energy: -108.790 Base-Backbone interact. energy: 8.334 local terms energy: -120.916525 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -587.375075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237726 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.003 local terms energy: -166.400774 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -580.368091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.368091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966881 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.002 local terms energy: -157.532341 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -49.377 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -569.896039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.896039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.729372 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.077 local terms energy: -156.065806 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.847422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160710 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.003 local terms energy: -163.198551 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.759 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -558.744751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989263 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.002 local terms energy: -149.824369 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -560.848134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.848134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061011 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.359 local terms energy: -148.276672 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -504.731478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.731478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101509 (E_RNA) where: Base-Base interactions energy: -381.102 where: short stacking energy: -130.817 Base-Backbone interact. energy: 0.964 local terms energy: -124.963265 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.994 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -487.218814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.218814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.341154 (E_RNA) where: Base-Base interactions energy: -359.071 where: short stacking energy: -135.930 Base-Backbone interact. energy: 2.189 local terms energy: -131.458416 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -493.715542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.715542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.753269 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.242 local terms energy: -133.433867 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -389.038563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.038563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.320851 (E_RNA) where: Base-Base interactions energy: -276.179 where: short stacking energy: -100.649 Base-Backbone interact. energy: -1.499 local terms energy: -118.935291 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -585.138528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.138528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541489 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.042 local terms energy: -158.432566 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -585.143964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188431 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.011 local terms energy: -165.090761 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -582.050392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543340 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.575 local terms energy: -164.300422 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -568.789312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.789312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860538 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.001 local terms energy: -148.087074 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.825 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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -563.291576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.291576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.297159 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.281 local terms energy: -145.763855 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -567.008956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.203935 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -141.584676 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -509.694868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.694868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.590100 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.443 local terms energy: -135.652319 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -507.087346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.087346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037867 (E_RNA) where: Base-Base interactions energy: -372.495 where: short stacking energy: -137.169 Base-Backbone interact. energy: 2.111 local terms energy: -137.653953 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -480.211341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.211341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.801539 (E_RNA) where: Base-Base interactions energy: -360.049 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.817 local terms energy: -124.935232 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -383.826366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.114445 (E_RNA) where: Base-Base interactions energy: -279.323 where: short stacking energy: -105.391 Base-Backbone interact. energy: -0.715 local terms energy: -111.076811 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 7.288 (S_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: 386 Temperature: 0.900000 Total energy: -589.431267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.431267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772347 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.000 local terms energy: -168.055122 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -585.507615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924867 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.002 local terms energy: -158.857804 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -579.399193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981189 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.001 local terms energy: -167.208294 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -47.963 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: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -571.367623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558259 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.000 local terms energy: -149.148657 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -563.243142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.243142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433757 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.010 local terms energy: -156.877174 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -561.531703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.531703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810985 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.004 local terms energy: -146.030866 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.603 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -529.591230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.591230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.169185 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -142.026 Base-Backbone interact. energy: 2.094 local terms energy: -140.322037 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -482.088708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.688371 (E_RNA) where: Base-Base interactions energy: -356.579 where: short stacking energy: -131.641 Base-Backbone interact. energy: -1.768 local terms energy: -124.341088 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -38.231 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -494.656397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.656397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319447 (E_RNA) where: Base-Base interactions energy: -362.467 where: short stacking energy: -133.534 Base-Backbone interact. energy: -1.511 local terms energy: -131.341980 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -37.121 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -396.826756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.826756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.262288 (E_RNA) where: Base-Base interactions energy: -287.131 where: short stacking energy: -101.295 Base-Backbone interact. energy: 6.541 local terms energy: -121.672520 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -592.942832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.942832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.183101 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.156 local terms energy: -159.214183 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -584.942407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398598 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.006 local terms energy: -166.789958 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -570.111764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562126 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.168 local terms energy: -151.165101 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -566.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358414 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.002 local terms energy: -150.968308 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.072 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -554.540774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014983 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.002 local terms energy: -148.844870 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -567.074339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.074339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.283386 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.001 local terms energy: -157.928005 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -509.033104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.033104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.554603 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -138.642 Base-Backbone interact. energy: -1.490 local terms energy: -131.689355 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -38.026 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: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -505.061789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.061789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.117715 (E_RNA) where: Base-Base interactions energy: -367.989 where: short stacking energy: -137.620 Base-Backbone interact. energy: 1.616 local terms energy: -140.743898 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 2.056 (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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -465.201009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.201009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.542505 (E_RNA) where: Base-Base interactions energy: -343.442 where: short stacking energy: -124.926 Base-Backbone interact. energy: -0.915 local terms energy: -125.185383 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -408.460183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.460183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.826136 (E_RNA) where: Base-Base interactions energy: -297.351 where: short stacking energy: -102.876 Base-Backbone interact. energy: -0.336 local terms energy: -113.138514 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -591.217214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.469611 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.002 local terms energy: -170.151368 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -584.309953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.466703 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.001 local terms energy: -158.060188 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -575.299236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.683825 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.001 local terms energy: -156.527252 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.394 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -572.677120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.035792 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.005 local terms energy: -160.165051 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -574.119913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.119913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.437639 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.001 local terms energy: -159.912257 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -559.333711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.485307 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.124 local terms energy: -142.763761 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -516.567965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.567965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.012997 (E_RNA) where: Base-Base interactions energy: -379.759 where: short stacking energy: -135.840 Base-Backbone interact. energy: 4.495 local terms energy: -141.748767 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -495.306366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.306366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.986682 (E_RNA) where: Base-Base interactions energy: -371.287 where: short stacking energy: -131.361 Base-Backbone interact. energy: 0.047 local terms energy: -126.746543 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -406.442526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.442526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.806817 (E_RNA) where: Base-Base interactions energy: -300.457 where: short stacking energy: -103.751 Base-Backbone interact. energy: 4.358 local terms energy: -118.952429 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -458.299321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.299321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.163091 (E_RNA) where: Base-Base interactions energy: -330.704 where: short stacking energy: -117.777 Base-Backbone interact. energy: 0.479 local terms energy: -130.938094 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -36.328 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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -590.317530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.317530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577737 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.000 local terms energy: -169.610399 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -577.009975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234727 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.001 local terms energy: -160.909836 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.989 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -585.480799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.480799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684565 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.002 local terms energy: -165.598132 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -569.722921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.891162 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.000 local terms energy: -149.863716 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -559.005371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.005371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455316 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -154.576 Base-Backbone interact. energy: 0.092 local terms energy: -163.341823 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -554.281978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.281978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378939 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.001 local terms energy: -145.330405 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.986 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -504.808106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.808106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.229627 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -135.887 Base-Backbone interact. energy: -1.257 local terms energy: -135.275362 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 3.422 (S_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: 389 Temperature: 1.250000 Total energy: -484.515883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.515883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.154500 (E_RNA) where: Base-Base interactions energy: -362.065 where: short stacking energy: -136.576 Base-Backbone interact. energy: -1.083 local terms energy: -123.005815 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -408.091732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.091732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.449358 (E_RNA) where: Base-Base interactions energy: -293.349 where: short stacking energy: -109.275 Base-Backbone interact. energy: -1.831 local terms energy: -123.268846 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -471.370401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.370401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.080064 (E_RNA) where: Base-Base interactions energy: -336.523 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.418 local terms energy: -135.138764 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -580.646266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965412 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.018 local terms energy: -164.456905 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.947 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -584.575509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.073606 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.001 local terms energy: -159.330772 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -577.562797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685300 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.041 local terms energy: -158.360129 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -566.102519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.993217 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.575 local terms energy: -151.708848 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -564.010975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.010975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.595884 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.013 local terms energy: -157.761456 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.275 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -562.670330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.670330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217450 (E_RNA) where: Base-Base interactions energy: -415.682 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.002 local terms energy: -147.533057 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.995 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: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -521.754013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.754013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.590612 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -141.166 Base-Backbone interact. energy: 2.459 local terms energy: -143.647224 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -487.757738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.757738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.903266 (E_RNA) where: Base-Base interactions energy: -356.003 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.773 local terms energy: -136.127188 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -39.540 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: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -471.769187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.769187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.337688 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.400 local terms energy: -127.619342 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -409.166422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.166422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765851 (E_RNA) where: Base-Base interactions energy: -307.536 where: short stacking energy: -109.062 Base-Backbone interact. energy: -1.289 local terms energy: -104.940672 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -30.417 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -588.009073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086050 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.031 local terms energy: -159.711432 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -588.676724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035852 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.001 local terms energy: -163.610751 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -580.610398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897563 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.593 local terms energy: -163.041948 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.033 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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -575.545684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.545684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914316 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.009 local terms energy: -162.106987 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -577.325190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480635 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.002 local terms energy: -157.526363 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -561.234464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.234464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748958 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.159 local terms energy: -162.221759 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -52.791 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: 391 Temperature: 1.200000 Total energy: -514.505128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.505128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.521419 (E_RNA) where: Base-Base interactions energy: -373.760 where: short stacking energy: -131.920 Base-Backbone interact. energy: -1.490 local terms energy: -140.271848 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -483.250047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.250047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.979955 (E_RNA) where: Base-Base interactions energy: -359.998 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.263 local terms energy: -126.719088 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -485.218189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.218189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681646 (E_RNA) where: Base-Base interactions energy: -362.754 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.888 local terms energy: -125.039901 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 3.463 (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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -377.562032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.562032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.816701 (E_RNA) where: Base-Base interactions energy: -281.204 where: short stacking energy: -102.712 Base-Backbone interact. energy: -1.198 local terms energy: -101.414862 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -598.991929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.991929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167126 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.004 local terms energy: -171.904989 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -581.773750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850308 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.007 local terms energy: -158.086332 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -582.771678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.006493 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.000 local terms energy: -161.991443 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -572.433180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.433180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.782726 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.007 local terms energy: -153.335537 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -49.517 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: 392 Temperature: 1.100000 Total energy: -565.756220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.930107 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.158 local terms energy: -153.609891 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.251 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: 392 Temperature: 1.150000 Total energy: -554.161337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.161337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.369462 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.001 local terms energy: -148.763471 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.668 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -509.812047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.812047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.161417 (E_RNA) where: Base-Base interactions energy: -373.974 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.588 local terms energy: -137.756290 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -473.283528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.283528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.292323 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -129.918 Base-Backbone interact. energy: 3.689 local terms energy: -123.970184 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -38.877 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -491.424153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.424153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.099005 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -124.112 Base-Backbone interact. energy: -0.041 local terms energy: -134.311770 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -391.882573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.882573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.900969 (E_RNA) where: Base-Base interactions energy: -282.752 where: short stacking energy: -104.955 Base-Backbone interact. energy: 0.166 local terms energy: -116.314988 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -584.194505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.324606 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.015 local terms energy: -164.482127 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -590.015943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.015943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427250 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.695 local terms energy: -171.006855 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -579.489919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645831 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.005 local terms energy: -155.929856 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.513 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -573.665779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.665779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.833175 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.004 local terms energy: -160.537487 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -48.232 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: 393 Temperature: 1.100000 Total energy: -569.827395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.827395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.835204 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.049 local terms energy: -152.901194 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.034 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: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -564.248112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506132 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.003 local terms energy: -154.543526 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -508.871117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.871117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.379005 (E_RNA) where: Base-Base interactions energy: -378.248 where: short stacking energy: -142.294 Base-Backbone interact. energy: -1.206 local terms energy: -129.925092 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -468.383052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.383052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.201624 (E_RNA) where: Base-Base interactions energy: -347.100 where: short stacking energy: -131.809 Base-Backbone interact. energy: 2.635 local terms energy: -128.737225 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -468.543783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.543783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.103171 (E_RNA) where: Base-Base interactions energy: -349.823 where: short stacking energy: -130.010 Base-Backbone interact. energy: 2.111 local terms energy: -121.391001 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -40.186 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -374.290272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.290272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.911062 (E_RNA) where: Base-Base interactions energy: -274.906 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.809 local terms energy: -107.195458 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 8.621 (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: 394 Temperature: 0.900000 Total energy: -594.681521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.681521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883335 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -163.155 Base-Backbone interact. energy: 0.043 local terms energy: -166.049645 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -585.023092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.023092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231937 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.005 local terms energy: -157.656239 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.201 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -577.154459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353834 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.228514 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -567.935965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057173 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.002 local terms energy: -150.903048 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -573.283670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623872 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.030 local terms energy: -162.869693 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -559.713381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.516137 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.001 local terms energy: -149.440088 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.341 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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -492.681639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.681639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278925 (E_RNA) where: Base-Base interactions energy: -364.884 where: short stacking energy: -132.004 Base-Backbone interact. energy: 0.814 local terms energy: -135.209722 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -503.743113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.743113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227295 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -138.091 Base-Backbone interact. energy: 1.318 local terms energy: -120.801898 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -457.626299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.626299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.748017 (E_RNA) where: Base-Base interactions energy: -336.043 where: short stacking energy: -124.709 Base-Backbone interact. energy: -0.143 local terms energy: -123.562775 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -406.795488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.795488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.240992 (E_RNA) where: Base-Base interactions energy: -297.150 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.390 local terms energy: -112.701068 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 3.446 (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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -588.984732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265739 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.005 local terms energy: -168.746285 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -580.755115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.880923 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.004 local terms energy: -160.824703 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -573.593836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.761979 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.001 local terms energy: -143.751063 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -575.300583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.741511 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.002 local terms energy: -163.113475 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -567.302962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746931 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.000 local terms energy: -155.205403 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -555.494473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068274 (E_RNA) where: Base-Base interactions energy: -398.196 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.871509 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -501.794651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.794651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.193187 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -136.164 Base-Backbone interact. energy: 1.145 local terms energy: -139.547655 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -500.523771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.523771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.098074 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -137.205 Base-Backbone interact. energy: 0.585 local terms energy: -130.658834 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -427.425087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.425087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.218091 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -122.479 Base-Backbone interact. energy: -0.138 local terms energy: -117.426975 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -401.087465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.087465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.121295 (E_RNA) where: Base-Base interactions energy: -287.401 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.896 local terms energy: -118.825072 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 6.034 (S_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: 396 Temperature: 0.900000 Total energy: -590.000434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036943 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.002 local terms energy: -164.099658 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -47.955 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -578.255385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.255385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924415 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.011 local terms energy: -161.919932 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -582.898831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.376005 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.000 local terms energy: -159.861792 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -574.865686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.865686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505698 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.002 local terms energy: -162.824472 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.778 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: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -569.077041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.077041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584897 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.001 local terms energy: -162.260470 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -51.251 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: 396 Temperature: 1.150000 Total energy: -543.982415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.978118 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.006 local terms energy: -140.933568 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -46.075 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: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -509.768844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.768844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.614809 (E_RNA) where: Base-Base interactions energy: -375.403 where: short stacking energy: -136.710 Base-Backbone interact. energy: 0.707 local terms energy: -136.919020 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.846 (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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -498.701707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.701707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.202433 (E_RNA) where: Base-Base interactions energy: -355.449 where: short stacking energy: -131.384 Base-Backbone interact. energy: 0.272 local terms energy: -145.025298 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -472.779700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.779700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.307613 (E_RNA) where: Base-Base interactions energy: -345.949 where: short stacking energy: -128.437 Base-Backbone interact. energy: 0.308 local terms energy: -127.666362 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -384.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.377663 (E_RNA) where: Base-Base interactions energy: -272.499 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.676 local terms energy: -118.202982 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -595.356423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.539083 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -172.306588 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -580.275298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572310 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.158 local terms energy: -160.353722 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -591.023176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212865 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.001 local terms energy: -159.969588 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.796 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -562.976853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847984 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.016 local terms energy: -157.323063 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -572.030323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280866 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.005 local terms energy: -155.551305 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -516.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.071647 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -147.318 Base-Backbone interact. energy: 0.109 local terms energy: -135.368102 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -39.335 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: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -544.012732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.012732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.603049 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -153.636 Base-Backbone interact. energy: 0.693 local terms energy: -154.442218 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -479.287816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.833804 (E_RNA) where: Base-Base interactions energy: -353.831 where: short stacking energy: -119.775 Base-Backbone interact. energy: -1.452 local terms energy: -126.550383 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 2.546 (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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -481.363676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.363676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.969529 (E_RNA) where: Base-Base interactions energy: -358.906 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.766 local terms energy: -123.297831 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -388.550692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.550692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.181023 (E_RNA) where: Base-Base interactions energy: -288.998 where: short stacking energy: -102.088 Base-Backbone interact. energy: -2.475 local terms energy: -106.708515 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 9.630 (S_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: 398 Temperature: 0.900000 Total energy: -592.516525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770737 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.001 local terms energy: -161.068260 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -587.436839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.436839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.921270 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.000 local terms energy: -167.697507 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -574.742917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.742917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255541 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.005 local terms energy: -159.312776 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -565.955066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.955066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748190 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.003 local terms energy: -147.600438 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.342 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: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -506.813509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.813509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.367332 (E_RNA) where: Base-Base interactions energy: -388.915 where: short stacking energy: -143.671 Base-Backbone interact. energy: 3.896 local terms energy: -122.349047 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -40.188 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -558.041663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.041663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.494762 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.005 local terms energy: -154.462098 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -552.421326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.650227 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.003 local terms energy: -142.238832 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -490.049929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.049929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.750658 (E_RNA) where: Base-Base interactions energy: -365.480 where: short stacking energy: -133.767 Base-Backbone interact. energy: 0.170 local terms energy: -127.440268 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -481.041914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.041914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.865870 (E_RNA) where: Base-Base interactions energy: -355.403 where: short stacking energy: -136.722 Base-Backbone interact. energy: 2.223 local terms energy: -136.685411 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -366.158462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.158462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.898042 (E_RNA) where: Base-Base interactions energy: -283.053 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.297 local terms energy: -89.548573 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -586.913156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.913156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.621284 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.042 local terms energy: -162.300401 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -592.085337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369944 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.003 local terms energy: -168.958093 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -573.681130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.681130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.766969 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.001 local terms energy: -147.090520 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -567.642935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040452 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.583 local terms energy: -146.509062 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -534.111613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.111613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.379615 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -136.942 Base-Backbone interact. energy: -1.285 local terms energy: -146.714104 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -555.844568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172073 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.001 local terms energy: -152.448478 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.350 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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -546.975581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.975581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.477529 (E_RNA) where: Base-Base interactions energy: -414.400 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.003 local terms energy: -133.074266 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -476.025686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.025686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.351023 (E_RNA) where: Base-Base interactions energy: -354.268 where: short stacking energy: -132.853 Base-Backbone interact. energy: -1.197 local terms energy: -126.885256 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -481.213918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.213918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.652280 (E_RNA) where: Base-Base interactions energy: -371.532 where: short stacking energy: -138.585 Base-Backbone interact. energy: 1.812 local terms energy: -112.932573 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -372.222171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.222171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.240783 (E_RNA) where: Base-Base interactions energy: -280.670 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.679 local terms energy: -99.891589 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -604.379270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.676857 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.466 local terms energy: -174.549749 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -50.674 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -584.418810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811651 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.123 local terms energy: -164.976778 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -585.074749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208226 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.001 local terms energy: -159.569366 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -51.359 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -570.823220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.823220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073258 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.002 local terms energy: -153.549743 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.218 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -569.874402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.874402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625130 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.000 local terms energy: -155.388986 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -501.521744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.843531 (E_RNA) where: Base-Base interactions energy: -370.369 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.575 local terms energy: -132.189983 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -484.837475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.837475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.759925 (E_RNA) where: Base-Base interactions energy: -358.665 where: short stacking energy: -131.273 Base-Backbone interact. energy: -3.348 local terms energy: -127.747642 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -539.992849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.526335 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.003 local terms energy: -137.780031 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -384.124191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.124191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.908382 (E_RNA) where: Base-Base interactions energy: -288.635 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.711 local terms energy: -103.562365 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -469.237897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.237897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.754142 (E_RNA) where: Base-Base interactions energy: -355.984 where: short stacking energy: -133.748 Base-Backbone interact. energy: 0.612 local terms energy: -117.381779 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 3.516 (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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -598.097407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.324829 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.001 local terms energy: -170.756427 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -584.502729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.502729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682067 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -157.093470 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -578.482931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569143 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.002 local terms energy: -155.667212 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -572.025688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.025688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.397387 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.122 local terms energy: -163.236027 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -49.191 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -569.054719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.054719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309572 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.001 local terms energy: -158.978562 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -503.866993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.866993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.352509 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -134.970 Base-Backbone interact. energy: -1.269 local terms energy: -130.617842 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -487.905436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.905436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.566717 (E_RNA) where: Base-Base interactions energy: -362.374 where: short stacking energy: -129.048 Base-Backbone interact. energy: 0.550 local terms energy: -128.742605 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -554.075225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.970835 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.008 local terms energy: -152.959147 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -389.795966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.795966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.396514 (E_RNA) where: Base-Base interactions energy: -281.502 where: short stacking energy: -108.303 Base-Backbone interact. energy: 1.349 local terms energy: -115.243134 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -474.182606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.182606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.127086 (E_RNA) where: Base-Base interactions energy: -355.180 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.019 local terms energy: -123.927852 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -594.639125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.766728 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.001 local terms energy: -159.335338 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -585.932230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402428 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.035 local terms energy: -169.504725 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -583.267534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.267534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468369 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.588 local terms energy: -156.141873 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -568.013158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561573 (E_RNA) where: Base-Base interactions energy: -414.292 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.291 local terms energy: -153.978629 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.044 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -565.395891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.395891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970797 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.363 local terms energy: -151.982749 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -504.076617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.076617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.784048 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -137.625 Base-Backbone interact. energy: 1.792 local terms energy: -120.073094 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -563.115558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.799285 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.239 local terms energy: -159.555794 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -496.757289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.757289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.336956 (E_RNA) where: Base-Base interactions energy: -368.840 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.936 local terms energy: -127.560811 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -485.058141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.058141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622892 (E_RNA) where: Base-Base interactions energy: -357.644 where: short stacking energy: -138.494 Base-Backbone interact. energy: 0.255 local terms energy: -135.234239 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -365.051916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.051916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.289454 (E_RNA) where: Base-Base interactions energy: -274.456 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.418 local terms energy: -102.414848 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -588.193174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970006 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.575 local terms energy: -163.073770 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -574.347960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810947 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.005 local terms energy: -156.522195 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -576.087226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.087226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132274 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.041 local terms energy: -154.607450 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -571.629967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.142024 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.003 local terms energy: -160.890730 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -574.960254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.960254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398992 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.001 local terms energy: -157.164863 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -569.920878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043991 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.001 local terms energy: -160.435424 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -504.732403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.732403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.372200 (E_RNA) where: Base-Base interactions energy: -376.314 where: short stacking energy: -134.941 Base-Backbone interact. energy: -0.699 local terms energy: -128.634058 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -482.750925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.750925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.944726 (E_RNA) where: Base-Base interactions energy: -362.893 where: short stacking energy: -132.785 Base-Backbone interact. energy: 0.271 local terms energy: -121.323170 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -488.478531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.478531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.484279 (E_RNA) where: Base-Base interactions energy: -367.644 where: short stacking energy: -134.524 Base-Backbone interact. energy: 0.563 local terms energy: -126.403459 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -353.095413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.095413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.567452 (E_RNA) where: Base-Base interactions energy: -268.643 where: short stacking energy: -101.084 Base-Backbone interact. energy: -0.264 local terms energy: -96.660559 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 12.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -598.370822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.486224 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.000 local terms energy: -167.648665 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -583.313090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489807 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.239705 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -588.963129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.963129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.113972 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.001 local terms energy: -159.840139 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.605 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -554.448908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.448908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877688 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.003 local terms energy: -149.537471 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -562.678562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180590 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.013 local terms energy: -141.940439 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.290 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -564.875990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.875990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.098426 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.001 local terms energy: -142.464315 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -50.487 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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -504.609222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.609222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.453950 (E_RNA) where: Base-Base interactions energy: -370.877 where: short stacking energy: -129.614 Base-Backbone interact. energy: 0.288 local terms energy: -137.864641 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -510.838478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.838478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.164860 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -136.394 Base-Backbone interact. energy: -1.067 local terms energy: -136.830519 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -497.936973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.936973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.429559 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.512 local terms energy: -130.256593 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -35.184 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: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -366.049307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.049307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.110675 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -100.133 Base-Backbone interact. energy: 1.776 local terms energy: -110.266023 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 12.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -595.329231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606062 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.001 local terms energy: -164.645368 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -583.155403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.570747 (E_RNA) where: Base-Base interactions energy: -415.915 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.244 local terms energy: -167.412140 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.242 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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -582.395355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508522 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.003 local terms energy: -157.295845 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -577.545730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.763553 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.576 local terms energy: -159.546747 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -49.685 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -549.015023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.015023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297172 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.174 local terms energy: -149.928428 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -546.610426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.610426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846682 (E_RNA) where: Base-Base interactions energy: -391.842 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.001 local terms energy: -155.003657 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -49.101 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -504.571527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.571527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.386166 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.167 local terms energy: -124.080208 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -38.984 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -516.468227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.468227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.151801 (E_RNA) where: Base-Base interactions energy: -377.317 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.858 local terms energy: -138.977181 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -39.414 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -472.769649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.769649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.675511 (E_RNA) where: Base-Base interactions energy: -343.119 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.447 local terms energy: -133.193457 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 3.906 (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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -345.911835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.911835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.234188 (E_RNA) where: Base-Base interactions energy: -254.016 where: short stacking energy: -91.698 Base-Backbone interact. energy: 1.297 local terms energy: -100.246021 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -592.150968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.259137 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.002 local terms energy: -168.518545 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.647 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -587.043936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.043936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482880 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.041 local terms energy: -158.224513 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.946 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -582.442619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.442619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802500 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.001 local terms energy: -158.539049 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.713 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -567.429201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.429201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982786 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.323 local terms energy: -160.585546 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -552.518515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.518515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.056838 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.001 local terms energy: -156.687566 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -560.062286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361374 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.212 local terms energy: -153.362873 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -501.683045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.469097 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -144.115 Base-Backbone interact. energy: 1.503 local terms energy: -129.436597 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.766 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -501.818563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.818563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.592161 (E_RNA) where: Base-Base interactions energy: -361.333 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.019 local terms energy: -142.240812 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -42.610 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -450.277420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.277420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.646899 (E_RNA) where: Base-Base interactions energy: -326.887 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.478 local terms energy: -126.281834 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 3.369 (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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -384.721919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.721919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.824393 (E_RNA) where: Base-Base interactions energy: -276.800 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.340 local terms energy: -113.684231 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 6.102 (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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -589.999840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.091262 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.003 local terms energy: -172.070962 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -588.615485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.615485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868760 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.003 local terms energy: -157.126181 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.071 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -573.567495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.567495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.112911 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.041 local terms energy: -159.402603 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -561.667808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539455 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.002 local terms energy: -139.877656 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -47.903 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: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -562.121941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301979 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.002 local terms energy: -144.516304 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -511.308837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.308837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.752617 (E_RNA) where: Base-Base interactions energy: -380.163 where: short stacking energy: -134.546 Base-Backbone interact. energy: -1.731 local terms energy: -131.859156 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -550.795332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.795332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.563472 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.002 local terms energy: -146.245497 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -485.099303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.999957 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -133.695 Base-Backbone interact. energy: 2.989 local terms energy: -124.363150 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -479.768353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.768353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.270247 (E_RNA) where: Base-Base interactions energy: -352.266 where: short stacking energy: -120.237 Base-Backbone interact. energy: -0.304 local terms energy: -127.700817 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -361.709348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.709348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.039562 (E_RNA) where: Base-Base interactions energy: -261.575 where: short stacking energy: -103.878 Base-Backbone interact. energy: 1.199 local terms energy: -112.663430 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -585.179632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302425 (E_RNA) where: Base-Base interactions energy: -423.172 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.001 local terms energy: -162.128828 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -582.061204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.061204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217549 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.001 local terms energy: -158.982312 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.491 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -574.621936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.621936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973797 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.578 local terms energy: -150.387882 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.669 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -579.014688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102775 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.006 local terms energy: -152.959259 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -557.133742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.619069 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.002 local terms energy: -153.104039 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -47.371 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -509.000935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.000935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.880240 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.786 local terms energy: -135.813257 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -518.584644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.584644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.796640 (E_RNA) where: Base-Base interactions energy: -380.485 where: short stacking energy: -140.376 Base-Backbone interact. energy: 3.152 local terms energy: -141.464011 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -562.266151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782889 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.002 local terms energy: -152.462870 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -51.400 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -492.316985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.316985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.156591 (E_RNA) where: Base-Base interactions energy: -351.696 where: short stacking energy: -135.758 Base-Backbone interact. energy: 0.775 local terms energy: -142.235816 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -37.871 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -354.330339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.330339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.295015 (E_RNA) where: Base-Base interactions energy: -263.099 where: short stacking energy: -92.875 Base-Backbone interact. energy: 0.653 local terms energy: -104.916989 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 11.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -591.690360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.953708 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.042 local terms energy: -162.543655 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.326 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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -578.123294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469890 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.004 local terms energy: -154.687631 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.582 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: 409 Temperature: 1.000000 Total energy: -573.540005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072661 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.000 local terms energy: -157.014030 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -580.238542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.238542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710214 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.001 local terms energy: -149.916471 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -565.664587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.909646 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.002 local terms energy: -146.000461 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -516.713066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.713066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.674521 (E_RNA) where: Base-Base interactions energy: -381.468 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.699 local terms energy: -135.507465 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -504.753531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.753531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.975888 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -137.301 Base-Backbone interact. energy: -0.111 local terms energy: -140.249662 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 1.222 (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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -541.241907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.241907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.206726 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.014 local terms energy: -139.910490 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -466.109909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.109909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.804510 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.544 local terms energy: -126.543176 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -360.712499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.712499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.384805 (E_RNA) where: Base-Base interactions energy: -254.766 where: short stacking energy: -100.399 Base-Backbone interact. energy: -1.177 local terms energy: -115.441946 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 10.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -591.871615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.124885 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.000 local terms energy: -160.422599 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.397 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -569.863029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.863029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214304 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.158 local terms energy: -159.005905 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -585.472757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.472757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942489 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.000 local terms energy: -162.766497 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -577.145925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612652 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.064 local terms energy: -154.549457 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -566.569885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.845153 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.127 local terms energy: -162.050625 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -520.288183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.288183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.911319 (E_RNA) where: Base-Base interactions energy: -375.667 where: short stacking energy: -138.150 Base-Backbone interact. energy: -0.544 local terms energy: -144.700244 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -549.010589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.010589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.610225 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.002 local terms energy: -146.722986 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 2.600 (S_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: 410 Temperature: 1.250000 Total energy: -498.967272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.322601 (E_RNA) where: Base-Base interactions energy: -361.799 where: short stacking energy: -129.373 Base-Backbone interact. energy: 0.091 local terms energy: -137.614652 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -40.470 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -467.444105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.444105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.149178 (E_RNA) where: Base-Base interactions energy: -334.866 where: short stacking energy: -121.295 Base-Backbone interact. energy: 0.768 local terms energy: -138.050944 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 4.705 (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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -352.416344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.416344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.300116 (E_RNA) where: Base-Base interactions energy: -256.252 where: short stacking energy: -82.403 Base-Backbone interact. energy: -0.572 local terms energy: -103.476040 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 7.884 (S_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: 411 Temperature: 0.900000 Total energy: -594.630906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.630906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.786036 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.003 local terms energy: -166.650665 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -582.146036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595513 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -163.589658 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -570.451874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610924 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.002 local terms energy: -154.086065 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.229 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -573.865413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007804 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.001 local terms energy: -162.699042 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.351 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: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -561.288071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.288071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368323 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.002 local terms energy: -150.794420 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -547.938110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.938110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096509 (E_RNA) where: Base-Base interactions energy: -407.465 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.138 local terms energy: -140.493752 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -514.760913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.760913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.176921 (E_RNA) where: Base-Base interactions energy: -371.983 where: short stacking energy: -135.998 Base-Backbone interact. energy: -1.359 local terms energy: -142.834874 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -487.067088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.067088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.445080 (E_RNA) where: Base-Base interactions energy: -358.252 where: short stacking energy: -131.035 Base-Backbone interact. energy: 0.049 local terms energy: -130.242199 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -482.294343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.294343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.145159 (E_RNA) where: Base-Base interactions energy: -354.404 where: short stacking energy: -128.699 Base-Backbone interact. energy: 1.816 local terms energy: -133.557399 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 3.851 (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: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -344.834241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.834241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.189897 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -83.349 Base-Backbone interact. energy: -0.568 local terms energy: -103.800985 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 13.356 (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: 412 Temperature: 0.900000 Total energy: -592.961844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.961844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326501 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.000 local terms energy: -161.540101 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -586.573133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.573133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652389 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.005 local terms energy: -159.670566 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -575.271403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.899649 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.114 local terms energy: -167.528466 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.086 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: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -575.358996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.358996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976170 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.354 local terms energy: -162.881559 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -554.247084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.247084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.665863 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.006 local terms energy: -158.845784 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -550.937442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.937442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436118 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.004 local terms energy: -137.838178 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -517.281374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.281374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.130775 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -138.395 Base-Backbone interact. energy: 0.132 local terms energy: -143.066910 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -514.704440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.704440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.607869 (E_RNA) where: Base-Base interactions energy: -376.331 where: short stacking energy: -139.503 Base-Backbone interact. energy: 0.450 local terms energy: -139.726969 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -470.825380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.825380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.425342 (E_RNA) where: Base-Base interactions energy: -350.700 where: short stacking energy: -124.126 Base-Backbone interact. energy: -0.192 local terms energy: -123.533177 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -354.480250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.480250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.478096 (E_RNA) where: Base-Base interactions energy: -246.780 where: short stacking energy: -99.029 Base-Backbone interact. energy: 0.479 local terms energy: -116.177644 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 7.998 (S_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: 413 Temperature: 0.900000 Total energy: -593.529251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741959 (E_RNA) where: Base-Base interactions energy: -425.654 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.157 local terms energy: -167.931157 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -48.203 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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -589.833364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.833364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980250 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.128 local terms energy: -164.074898 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.392 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -585.928675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.928675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248801 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.002 local terms energy: -162.351065 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -573.097856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233520 (E_RNA) where: Base-Base interactions energy: -420.662 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.001 local terms energy: -152.569951 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.252 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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -554.661041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.661041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.036910 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.002 local terms energy: -147.242550 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -561.047746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413637 (E_RNA) where: Base-Base interactions energy: -402.665 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.424 local terms energy: -158.324583 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.103 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: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -513.120952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.120952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.139701 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -142.761 Base-Backbone interact. energy: 1.266 local terms energy: -129.792455 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -499.458746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.458746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999454 (E_RNA) where: Base-Base interactions energy: -368.858 where: short stacking energy: -126.343 Base-Backbone interact. energy: 1.221 local terms energy: -132.362411 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -474.706787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.706787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.955818 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -126.338 Base-Backbone interact. energy: 1.176 local terms energy: -131.737101 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -373.272133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.272133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.069491 (E_RNA) where: Base-Base interactions energy: -272.669 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.185 local terms energy: -110.215619 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -588.620036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762675 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -162.790 Base-Backbone interact. energy: 0.231 local terms energy: -166.792505 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -583.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390879 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.002 local terms energy: -156.340731 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -570.743774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.317965 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.001 local terms energy: -147.892885 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -49.433 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -569.619556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.619556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987547 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.180 local terms energy: -156.358732 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -560.918810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.918810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.812820 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.042 local terms energy: -153.682005 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -50.356 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -564.972652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.972652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.382027 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.122 local terms energy: -152.657447 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -497.970792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.970792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963112 (E_RNA) where: Base-Base interactions energy: -372.464 where: short stacking energy: -143.815 Base-Backbone interact. energy: -1.004 local terms energy: -128.494882 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -505.075205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.075205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.369893 (E_RNA) where: Base-Base interactions energy: -369.194 where: short stacking energy: -140.156 Base-Backbone interact. energy: 1.650 local terms energy: -137.825932 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -489.061531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.061531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.714015 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -140.990 Base-Backbone interact. energy: 0.051 local terms energy: -127.830705 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -356.926963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.926963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.943300 (E_RNA) where: Base-Base interactions energy: -255.374 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.737 local terms energy: -110.832513 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 10.016 (S_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: 415 Temperature: 0.900000 Total energy: -586.994273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.994273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169060 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.001 local terms energy: -162.291572 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -582.548542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.548542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.932834 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.004 local terms energy: -162.902362 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -583.065293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359041 (E_RNA) where: Base-Base interactions energy: -425.649 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.003 local terms energy: -157.707041 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -560.577322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.577322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463007 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.006 local terms energy: -152.045923 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.427 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: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -582.080599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.165723 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.002 local terms energy: -161.169645 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -548.653974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.653974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019216 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.005 local terms energy: -135.656492 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -46.672 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -499.067227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.067227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934276 (E_RNA) where: Base-Base interactions energy: -360.606 where: short stacking energy: -136.393 Base-Backbone interact. energy: -1.302 local terms energy: -139.026459 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -499.813921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.813921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.668750 (E_RNA) where: Base-Base interactions energy: -369.672 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.561 local terms energy: -130.435888 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -484.700791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.700791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.181611 (E_RNA) where: Base-Base interactions energy: -354.119 where: short stacking energy: -130.755 Base-Backbone interact. energy: -0.566 local terms energy: -133.496353 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -387.276014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.276014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.005901 (E_RNA) where: Base-Base interactions energy: -295.343 where: short stacking energy: -102.032 Base-Backbone interact. energy: -0.092 local terms energy: -101.570583 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 9.730 (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: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -603.434315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.434315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681738 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.003 local terms energy: -171.612701 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -578.212393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.212393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718002 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.017 local terms energy: -155.793096 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.190 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -583.023602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414332 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.001 local terms energy: -163.567015 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -51.314 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: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -562.088644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.514960 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.002 local terms energy: -147.508754 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -565.369941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663624 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.002 local terms energy: -146.338781 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -560.628168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001777 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.006 local terms energy: -151.842656 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -510.421940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.265436 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -140.346 Base-Backbone interact. energy: 0.855 local terms energy: -136.109705 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -502.902577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.902577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.304301 (E_RNA) where: Base-Base interactions energy: -378.700 where: short stacking energy: -139.818 Base-Backbone interact. energy: 2.663 local terms energy: -127.266801 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -505.944374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.518095 (E_RNA) where: Base-Base interactions energy: -365.816 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.051 local terms energy: -140.651294 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -366.505199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.505199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.556463 (E_RNA) where: Base-Base interactions energy: -265.894 where: short stacking energy: -91.541 Base-Backbone interact. energy: 0.847 local terms energy: -107.730963 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -589.362358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.362358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562894 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.055 local terms energy: -171.323325 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -587.512585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.640029 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.617 local terms energy: -161.351597 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.297 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: 417 Temperature: 1.000000 Total energy: -575.364096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.364096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.629620 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.001 local terms energy: -154.577290 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -575.505494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831381 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.002 local terms energy: -161.737528 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -550.681698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.681698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.256849 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.002 local terms energy: -141.869959 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -550.570279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.570279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927456 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.017 local terms energy: -151.055738 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -498.527904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.527904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.934460 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -136.867 Base-Backbone interact. energy: 0.468 local terms energy: -124.557385 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -503.176556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.176556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.639241 (E_RNA) where: Base-Base interactions energy: -371.244 where: short stacking energy: -134.043 Base-Backbone interact. energy: 0.463 local terms energy: -132.857715 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -483.483179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.483179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.368228 (E_RNA) where: Base-Base interactions energy: -352.491 where: short stacking energy: -129.014 Base-Backbone interact. energy: 2.041 local terms energy: -133.917752 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.885 (S_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: 417 Temperature: 1.350000 Total energy: -356.356681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.356681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.101606 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -86.001 Base-Backbone interact. energy: -0.179 local terms energy: -117.774108 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -593.866796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.866796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.163313 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.014 local terms energy: -173.654446 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -51.947 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -595.251351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.251351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376363 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -171.020 Base-Backbone interact. energy: 0.464 local terms energy: -165.482198 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -51.104 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -580.095719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.095719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559103 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.001 local terms energy: -157.461257 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.000 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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -572.020339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486362 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.007 local terms energy: -152.775202 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -555.321157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.409901 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.001 local terms energy: -149.369111 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -542.933080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.933080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.420741 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.004 local terms energy: -144.446992 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -512.885913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.885913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.535428 (E_RNA) where: Base-Base interactions energy: -372.218 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.251 local terms energy: -141.066948 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -488.044186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.044186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.505327 (E_RNA) where: Base-Base interactions energy: -369.553 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.591 local terms energy: -123.361549 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -492.488429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.488429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593893 (E_RNA) where: Base-Base interactions energy: -370.495 where: short stacking energy: -128.104 Base-Backbone interact. energy: 1.038 local terms energy: -124.136950 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -340.923457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.923457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.691518 (E_RNA) where: Base-Base interactions energy: -252.991 where: short stacking energy: -93.356 Base-Backbone interact. energy: -0.814 local terms energy: -98.893680 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 11.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -588.010466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.442129 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.124 local terms energy: -161.114522 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -587.919522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.919522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414033 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.054 local terms energy: -156.966731 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -576.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866301 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.001 local terms energy: -151.123319 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -46.588 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -574.641878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.641878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958457 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.009 local terms energy: -157.971922 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -555.297266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482769 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.291 local terms energy: -157.679317 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -514.253237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.253237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.152249 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -143.400 Base-Backbone interact. energy: -2.068 local terms energy: -138.806366 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -545.935388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.509591 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.122 local terms energy: -150.260317 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -47.252 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -491.940527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.694903 (E_RNA) where: Base-Base interactions energy: -361.813 where: short stacking energy: -132.773 Base-Backbone interact. energy: -1.303 local terms energy: -129.578829 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.080 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: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -484.187827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.187827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.148076 (E_RNA) where: Base-Base interactions energy: -364.842 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.277 local terms energy: -124.028643 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -350.737948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.737948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.175546 (E_RNA) where: Base-Base interactions energy: -247.938 where: short stacking energy: -100.587 Base-Backbone interact. energy: 2.099 local terms energy: -117.635651 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -586.020256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.142637 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.004 local terms energy: -161.173053 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -583.995389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.126363 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.003 local terms energy: -160.491170 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -575.238510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.537530 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.006 local terms energy: -154.731636 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -49.329 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -577.378484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.378484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646801 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.001 local terms energy: -156.432372 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -562.276992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895945 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.051 local terms energy: -152.325120 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -529.157439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712908 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.747 local terms energy: -144.664059 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -492.457974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.457974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.672826 (E_RNA) where: Base-Base interactions energy: -365.359 where: short stacking energy: -132.877 Base-Backbone interact. energy: 0.484 local terms energy: -129.797321 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 2.215 (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: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -551.541547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.541547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.706148 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.129 local terms energy: -140.448210 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -488.873653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.873653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.591809 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.342 local terms energy: -126.969564 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -348.296030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.296030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.127770 (E_RNA) where: Base-Base interactions energy: -264.239 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.741 local terms energy: -97.903412 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 12.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -592.725504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.725504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.279787 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.003 local terms energy: -163.618805 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.824 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: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -586.032553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.032553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407897 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.002 local terms energy: -167.494990 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.192 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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -590.580712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.970521 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.009 local terms energy: -164.991111 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -572.551281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495540 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.001 local terms energy: -162.179147 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.514 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -568.289064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004199 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.004 local terms energy: -153.776655 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -495.973411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.973411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.604066 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.450 local terms energy: -136.970702 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -498.961503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.961503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604770 (E_RNA) where: Base-Base interactions energy: -371.157 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.754 local terms energy: -129.599217 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -536.857138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.857138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.708513 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.086 local terms energy: -140.956231 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -49.204 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -480.984308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.984308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.564803 (E_RNA) where: Base-Base interactions energy: -346.724 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.964 local terms energy: -135.877081 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -354.801196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.801196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.675617 (E_RNA) where: Base-Base interactions energy: -261.794 where: short stacking energy: -93.852 Base-Backbone interact. energy: -1.755 local terms energy: -101.125864 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 9.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -587.917920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.917920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227235 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.001 local terms energy: -167.997937 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -584.978356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417168 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.280 local terms energy: -170.322670 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.690 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -575.669158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.869512 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.046 local terms energy: -148.314341 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -580.644035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.765630 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.012 local terms energy: -163.880125 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.612 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -570.535675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.080021 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.002 local terms energy: -164.259458 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -501.546692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.546692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218945 (E_RNA) where: Base-Base interactions energy: -357.817 where: short stacking energy: -132.771 Base-Backbone interact. energy: 2.668 local terms energy: -149.070264 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 2.672 (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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -547.855991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.855991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215852 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -156.034 Base-Backbone interact. energy: 0.501 local terms energy: -140.945258 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -482.727763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.727763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.007340 (E_RNA) where: Base-Base interactions energy: -363.973 where: short stacking energy: -125.305 Base-Backbone interact. energy: -0.982 local terms energy: -118.052958 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -484.759060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.759060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.301322 (E_RNA) where: Base-Base interactions energy: -362.486 where: short stacking energy: -135.041 Base-Backbone interact. energy: 0.406 local terms energy: -124.221422 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -345.844820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.844820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.665296 (E_RNA) where: Base-Base interactions energy: -251.682 where: short stacking energy: -86.283 Base-Backbone interact. energy: 0.104 local terms energy: -106.087395 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -599.222014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.363739 (E_RNA) where: Base-Base interactions energy: -430.955 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.002 local terms energy: -168.406068 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.474 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -586.415405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751640 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.000 local terms energy: -166.303003 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -577.873305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.873305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978594 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.291 local terms energy: -157.779016 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.093 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -574.822829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031974 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.029 local terms energy: -158.622037 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -566.658950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.658950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133802 (E_RNA) where: Base-Base interactions energy: -413.245 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.169 local terms energy: -154.389920 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -555.176696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830143 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.581 local terms energy: -152.670776 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -495.031302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.031302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065474 (E_RNA) where: Base-Base interactions energy: -355.182 where: short stacking energy: -133.207 Base-Backbone interact. energy: -0.197 local terms energy: -140.686271 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -38.444 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -478.635990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.635990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.428377 (E_RNA) where: Base-Base interactions energy: -359.869 where: short stacking energy: -135.554 Base-Backbone interact. energy: 4.204 local terms energy: -123.762930 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -485.434201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.434201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.756413 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -133.644 Base-Backbone interact. energy: 0.256 local terms energy: -121.842236 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -36.484 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: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -352.734594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.734594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158525 (E_RNA) where: Base-Base interactions energy: -246.745 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.195 local terms energy: -116.218351 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 10.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -588.600394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.600394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946350 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -163.351431 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -585.131431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467444 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.008 local terms energy: -150.176219 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -588.376234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452173 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.002 local terms energy: -160.277585 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -574.738167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189068 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.001 local terms energy: -157.159684 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -51.456 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -564.415046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.415046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766970 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.001 local terms energy: -155.307354 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -552.820165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099903 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.002 local terms energy: -145.931031 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -505.403292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.403292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261588 (E_RNA) where: Base-Base interactions energy: -366.017 where: short stacking energy: -136.525 Base-Backbone interact. energy: -1.341 local terms energy: -141.904477 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -479.879349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.879349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.826590 (E_RNA) where: Base-Base interactions energy: -353.029 where: short stacking energy: -132.458 Base-Backbone interact. energy: -0.507 local terms energy: -129.290926 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 2.947 (S_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: 424 Temperature: 1.300000 Total energy: -479.674495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.674495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.404492 (E_RNA) where: Base-Base interactions energy: -343.940 where: short stacking energy: -125.561 Base-Backbone interact. energy: -1.131 local terms energy: -137.333041 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -351.194420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.194420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.026702 (E_RNA) where: Base-Base interactions energy: -249.076 where: short stacking energy: -85.313 Base-Backbone interact. energy: 2.077 local terms energy: -110.027218 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 5.832 (S_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: 425 Temperature: 0.900000 Total energy: -590.106122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.207850 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.290 local terms energy: -162.814030 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.912 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -588.217211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605223 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.010 local terms energy: -160.053843 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.844 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -576.807047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868810 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.002 local terms energy: -154.958330 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -573.038242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.038242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613290 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.012 local terms energy: -162.255873 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -51.057 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: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -556.637421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.097657 (E_RNA) where: Base-Base interactions energy: -404.945 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.181 local terms energy: -153.421979 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -562.814526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.814526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292660 (E_RNA) where: Base-Base interactions energy: -403.383 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.004 local terms energy: -159.905207 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -500.504928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.504928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.966875 (E_RNA) where: Base-Base interactions energy: -375.233 where: short stacking energy: -130.729 Base-Backbone interact. energy: 1.166 local terms energy: -127.899657 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -469.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.779576 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -125.662 Base-Backbone interact. energy: 1.549 local terms energy: -133.890026 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -470.833373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.833373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.411544 (E_RNA) where: Base-Base interactions energy: -353.449 where: short stacking energy: -129.411 Base-Backbone interact. energy: -2.104 local terms energy: -116.858500 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -332.849306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.849306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.476039 (E_RNA) where: Base-Base interactions energy: -248.628 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.332 local terms energy: -99.516419 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 15.627 (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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -592.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.155102 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.000 local terms energy: -166.024968 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.678 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -584.936054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004388 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.001 local terms energy: -164.817693 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -588.167293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407049 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.042 local terms energy: -159.857008 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -577.487149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008276 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.019 local terms energy: -162.289682 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -559.180783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.694498 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.290 local terms energy: -149.329778 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -49.541 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -550.739577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.030806 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.012 local terms energy: -146.742814 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -516.642306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.642306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.189292 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -137.916 Base-Backbone interact. energy: 5.822 local terms energy: -138.857788 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -474.774933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.774933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.331152 (E_RNA) where: Base-Base interactions energy: -358.672 where: short stacking energy: -130.998 Base-Backbone interact. energy: 0.540 local terms energy: -118.775014 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -485.791500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.791500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293177 (E_RNA) where: Base-Base interactions energy: -356.850 where: short stacking energy: -127.392 Base-Backbone interact. energy: 0.737 local terms energy: -130.180322 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -322.246551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.246551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.560436 (E_RNA) where: Base-Base interactions energy: -218.490 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.864 local terms energy: -115.207136 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 12.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -592.655257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733147 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.592 local terms energy: -162.031868 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -589.422556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.667409 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.291 local terms energy: -163.133146 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -582.248771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.248771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.386542 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.000 local terms energy: -153.444773 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -573.931967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144041 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.001 local terms energy: -166.711019 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -560.258736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147183 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.003 local terms energy: -152.143911 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -559.355581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976324 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.270 local terms energy: -147.612174 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -485.233725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.233725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.486301 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -126.953 Base-Backbone interact. energy: -0.286 local terms energy: -127.828640 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -490.603892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.603892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.906251 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -132.883 Base-Backbone interact. energy: 1.110 local terms energy: -127.469242 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.891 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: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -474.142563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.239568 (E_RNA) where: Base-Base interactions energy: -334.493 where: short stacking energy: -127.750 Base-Backbone interact. energy: -1.439 local terms energy: -143.307021 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -326.893032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.893032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.019348 (E_RNA) where: Base-Base interactions energy: -247.745 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.549 local terms energy: -91.724737 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 13.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -593.457358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927816 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.004 local terms energy: -170.430821 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.744 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -581.344766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572390 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.075 local terms energy: -163.406519 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -582.053065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.053065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.390591 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.005 local terms energy: -153.909579 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.783 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -576.531516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640350 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.001 local terms energy: -164.544155 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -563.747373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147510 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.045 local terms energy: -154.716136 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -561.837752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.837752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.355942 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.080 local terms energy: -149.977663 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -497.116409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.116409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887946 (E_RNA) where: Base-Base interactions energy: -370.874 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.080 local terms energy: -126.933881 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -476.611742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.611742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.481036 (E_RNA) where: Base-Base interactions energy: -349.186 where: short stacking energy: -128.503 Base-Backbone interact. energy: 0.416 local terms energy: -129.017114 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.869 (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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -499.332494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.332494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.270240 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -135.333 Base-Backbone interact. energy: -2.429 local terms energy: -123.699772 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 3.938 (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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -309.195840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.195840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.913071 (E_RNA) where: Base-Base interactions energy: -234.532 where: short stacking energy: -74.268 Base-Backbone interact. energy: 1.475 local terms energy: -91.856313 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 15.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -597.736345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067325 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.002 local terms energy: -162.375900 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -52.422 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: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -586.067420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.067420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294356 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.000 local terms energy: -160.856570 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.744 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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -568.089255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207102 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.001 local terms energy: -158.892430 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.987 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -564.761062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.761062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.209743 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.231 local terms energy: -148.358785 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -558.410728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.735570 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.580 local terms energy: -150.644946 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.084 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -564.177683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.177683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594426 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.281 local terms energy: -143.479251 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -487.791153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.540969 (E_RNA) where: Base-Base interactions energy: -353.748 where: short stacking energy: -126.168 Base-Backbone interact. energy: -1.110 local terms energy: -133.682888 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -501.384368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.384368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.000391 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -138.123 Base-Backbone interact. energy: 3.257 local terms energy: -134.593454 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 3.616 (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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -470.367491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.761371 (E_RNA) where: Base-Base interactions energy: -350.227 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.168 local terms energy: -125.365865 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -35.056 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -318.977375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.977375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.866695 (E_RNA) where: Base-Base interactions energy: -223.880 where: short stacking energy: -80.703 Base-Backbone interact. energy: 3.592 local terms energy: -107.943743 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -596.559766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.559766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615757 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.240 local terms energy: -166.629009 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -586.734102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179801 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.000 local terms energy: -168.195465 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.960 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: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -577.024587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.647920 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.003 local terms energy: -157.173091 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -570.607497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868765 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.004 local terms energy: -156.925592 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -568.676823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.676823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.541653 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.004 local terms energy: -165.255147 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -543.948621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.358693 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.023 local terms energy: -140.184439 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -523.326486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.326486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.676613 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -146.088 Base-Backbone interact. energy: -1.203 local terms energy: -132.807013 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -40.053 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -469.447344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.447344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.244219 (E_RNA) where: Base-Base interactions energy: -346.077 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.967 local terms energy: -126.200962 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -481.021247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.021247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.184408 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -133.215 Base-Backbone interact. energy: 0.468 local terms energy: -125.210860 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -344.940922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.940922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.164839 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -92.219 Base-Backbone interact. energy: 1.953 local terms energy: -99.410518 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 15.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -597.152490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.415557 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.003 local terms energy: -162.525005 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.817 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -589.758032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.991915 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.004 local terms energy: -166.050122 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.234 (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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -576.533281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.533281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.721207 (E_RNA) where: Base-Base interactions energy: -414.852 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.005 local terms energy: -161.864202 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -567.102246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.102246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303801 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.000 local terms energy: -154.458452 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -556.048401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.112251 (E_RNA) where: Base-Base interactions energy: -404.179 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.002 local terms energy: -151.951343 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -551.835323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.835323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.083168 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.010 local terms energy: -140.562256 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.914 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -520.442965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.442965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.533833 (E_RNA) where: Base-Base interactions energy: -387.713 where: short stacking energy: -138.617 Base-Backbone interact. energy: 2.296 local terms energy: -136.116340 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -485.055880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450085 (E_RNA) where: Base-Base interactions energy: -372.448 where: short stacking energy: -140.264 Base-Backbone interact. energy: 0.734 local terms energy: -113.735729 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -34.622 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -479.272171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.272171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.962004 (E_RNA) where: Base-Base interactions energy: -360.592 where: short stacking energy: -133.213 Base-Backbone interact. energy: 1.086 local terms energy: -122.456364 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 2.690 (S_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: 431 Temperature: 1.350000 Total energy: -312.734508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.734508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.438880 (E_RNA) where: Base-Base interactions energy: -230.313 where: short stacking energy: -88.256 Base-Backbone interact. energy: -0.209 local terms energy: -98.916358 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 16.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -593.667095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909533 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.001 local terms energy: -169.307380 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -51.773 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -585.125810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.125810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487347 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.001 local terms energy: -169.535696 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -573.931305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131525 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.001 local terms energy: -159.721722 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -571.117166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570066 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.008 local terms energy: -161.010044 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -550.272190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.272190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.682290 (E_RNA) where: Base-Base interactions energy: -401.564 where: short stacking energy: -149.141 Base-Backbone interact. energy: 0.274 local terms energy: -149.392794 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -547.392766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.392766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624155 (E_RNA) where: Base-Base interactions energy: -406.990 where: short stacking energy: -160.625 Base-Backbone interact. energy: 0.735 local terms energy: -141.368772 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -516.660234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.660234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.465260 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.973 local terms energy: -133.727730 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -477.877122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.877122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.221587 (E_RNA) where: Base-Base interactions energy: -355.860 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.764 local terms energy: -121.598191 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -34.208 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -483.376819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.376819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.936023 (E_RNA) where: Base-Base interactions energy: -355.131 where: short stacking energy: -134.654 Base-Backbone interact. energy: -0.354 local terms energy: -128.450964 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.618 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -362.852549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.852549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.382355 (E_RNA) where: Base-Base interactions energy: -275.671 where: short stacking energy: -110.474 Base-Backbone interact. energy: -1.026 local terms energy: -93.727434 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -598.506658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827169 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.003 local terms energy: -167.838952 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -588.479100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.479100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.715032 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.002 local terms energy: -167.182213 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -571.502926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.502926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.724985 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.002 local terms energy: -154.049099 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -566.272872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.272872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531003 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -159.296 Base-Backbone interact. energy: 3.183 local terms energy: -160.608287 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -553.978158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.978158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.529297 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.002 local terms energy: -151.961916 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -522.246913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.611221 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.782 local terms energy: -136.923482 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -544.458382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051728 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -151.068 Base-Backbone interact. energy: 0.019 local terms energy: -159.559395 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.593 (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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -488.382370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.382370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.734912 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -136.115 Base-Backbone interact. energy: -1.294 local terms energy: -133.900425 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -456.304228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.304228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.311433 (E_RNA) where: Base-Base interactions energy: -338.074 where: short stacking energy: -128.748 Base-Backbone interact. energy: -0.376 local terms energy: -118.862150 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -35.022 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: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -377.782455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.782455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.436541 (E_RNA) where: Base-Base interactions energy: -273.945 where: short stacking energy: -110.112 Base-Backbone interact. energy: -1.162 local terms energy: -110.329403 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -591.616623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.616623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.054360 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.002 local terms energy: -165.372124 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -51.368 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: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -586.086161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.086161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.462204 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.131 local terms energy: -164.204834 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.699 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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -575.676979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174251 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.000 local terms energy: -161.956113 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -564.850054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.128544 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -155.915 Base-Backbone interact. energy: 0.562 local terms energy: -148.259138 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -567.689810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.930772 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -152.787236 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.804 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -507.441227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.441227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.364263 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.531 local terms energy: -134.560786 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 3.923 (S_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: 434 Temperature: 1.200000 Total energy: -548.118976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.118976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577638 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.002 local terms energy: -151.144870 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -496.682616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.227925 (E_RNA) where: Base-Base interactions energy: -365.883 where: short stacking energy: -129.304 Base-Backbone interact. energy: -0.669 local terms energy: -131.675792 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -36.638 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: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -387.959535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.959535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.033300 (E_RNA) where: Base-Base interactions energy: -289.144 where: short stacking energy: -114.857 Base-Backbone interact. energy: 0.133 local terms energy: -107.021874 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 8.074 (S_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: 434 Temperature: 1.350000 Total energy: -478.738197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.738197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.645892 (E_RNA) where: Base-Base interactions energy: -360.796 where: short stacking energy: -130.701 Base-Backbone interact. energy: 0.318 local terms energy: -120.167849 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -597.300516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.300516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498972 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.001 local terms energy: -165.427287 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -574.748007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898714 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.292 local terms energy: -152.423408 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -575.070280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104523 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.240 local terms energy: -157.687000 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -571.460093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.460093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654413 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.002 local terms energy: -153.907548 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -570.729748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.292155 (E_RNA) where: Base-Base interactions energy: -417.840 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.044 local terms energy: -153.408011 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -547.820379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096308 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.044 local terms energy: -143.554400 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -507.211995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.211995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.408373 (E_RNA) where: Base-Base interactions energy: -375.174 where: short stacking energy: -138.508 Base-Backbone interact. energy: 1.882 local terms energy: -134.115519 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -41.097 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -484.984062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.984062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.359213 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.863 local terms energy: -122.748521 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -420.056539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.056539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.461655 (E_RNA) where: Base-Base interactions energy: -295.566 where: short stacking energy: -101.351 Base-Backbone interact. energy: -1.452 local terms energy: -126.443226 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -475.685237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.685237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.508269 (E_RNA) where: Base-Base interactions energy: -365.321 where: short stacking energy: -131.344 Base-Backbone interact. energy: -0.084 local terms energy: -111.103082 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -599.309264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.309264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.469688 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.001 local terms energy: -172.741897 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -574.000304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.000304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349140 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.003 local terms energy: -150.618433 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -574.906849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962892 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.014 local terms energy: -154.219723 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -573.050655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.219986 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.001 local terms energy: -158.644028 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -556.432679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.432679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159724 (E_RNA) where: Base-Base interactions energy: -411.805 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.036 local terms energy: -145.318401 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -557.663595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.663595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.437390 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.000 local terms energy: -154.216348 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -50.599 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -510.030417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.030417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.911966 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.353 local terms energy: -134.639060 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -504.221640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.221640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.414203 (E_RNA) where: Base-Base interactions energy: -367.420 where: short stacking energy: -139.213 Base-Backbone interact. energy: -0.227 local terms energy: -140.766988 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 4.193 (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: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -496.232319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.232319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.466655 (E_RNA) where: Base-Base interactions energy: -365.769 where: short stacking energy: -131.615 Base-Backbone interact. energy: -1.553 local terms energy: -130.145398 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -397.640018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.640018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.816327 (E_RNA) where: Base-Base interactions energy: -307.445 where: short stacking energy: -111.064 Base-Backbone interact. energy: -1.398 local terms energy: -97.973892 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 9.176 (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: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -589.819712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.020212 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.001 local terms energy: -166.535412 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -578.873036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148905 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.000 local terms energy: -155.100043 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -580.532136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.532136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919004 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -160.996 Base-Backbone interact. energy: 0.394 local terms energy: -167.783562 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -579.447698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.447698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575451 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.047 local terms energy: -158.419411 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -562.673733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.673733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008951 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.002 local terms energy: -146.301340 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.133 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -504.703205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.703205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.645171 (E_RNA) where: Base-Base interactions energy: -381.998 where: short stacking energy: -142.033 Base-Backbone interact. energy: 1.857 local terms energy: -125.504205 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -550.367501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.367501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375278 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.004 local terms energy: -146.757377 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -501.661553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.661553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.924231 (E_RNA) where: Base-Base interactions energy: -364.247 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.039 local terms energy: -138.638439 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -479.105154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.105154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.858971 (E_RNA) where: Base-Base interactions energy: -347.921 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.300 local terms energy: -133.638327 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -380.263503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.263503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.276255 (E_RNA) where: Base-Base interactions energy: -279.611 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.340 local terms energy: -112.325081 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -575.982406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.982406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.061084 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.280 local terms energy: -163.374158 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -588.055010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415999 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.022 local terms energy: -167.422261 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -579.412288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014026 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.001 local terms energy: -158.318736 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -573.457828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.457828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.828915 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.077 local terms energy: -159.866554 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -558.906091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.135454 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.000 local terms energy: -149.910835 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -510.362004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.362004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.795602 (E_RNA) where: Base-Base interactions energy: -380.146 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.686 local terms energy: -129.963367 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -39.157 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: 438 Temperature: 1.200000 Total energy: -544.110733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093862 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.003 local terms energy: -154.202682 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.320 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -489.643456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.643456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.101509 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -137.031 Base-Backbone interact. energy: 1.273 local terms energy: -126.335624 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -497.937231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.937231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.158159 (E_RNA) where: Base-Base interactions energy: -367.068 where: short stacking energy: -139.214 Base-Backbone interact. energy: 0.296 local terms energy: -132.385678 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -369.567445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.567445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.164700 (E_RNA) where: Base-Base interactions energy: -261.589 where: short stacking energy: -83.370 Base-Backbone interact. energy: -1.361 local terms energy: -116.748793 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -582.996374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.260699 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.400 local terms energy: -164.464658 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.376 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -587.941002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.941002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355571 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.043 local terms energy: -159.150237 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.292 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -579.724321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912703 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.161 local terms energy: -156.357077 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -579.047883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145524 (E_RNA) where: Base-Base interactions energy: -424.787 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.166 local terms energy: -154.192827 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.109 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -567.294948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004858 (E_RNA) where: Base-Base interactions energy: -409.167 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.159 local terms energy: -158.679110 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -556.791404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.079043 (E_RNA) where: Base-Base interactions energy: -407.005 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.004 local terms energy: -150.070582 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -502.804392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425048 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.690 local terms energy: -131.732464 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 4.621 (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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -493.535996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.535996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.581570 (E_RNA) where: Base-Base interactions energy: -355.803 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.699 local terms energy: -138.079402 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -481.511906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.780038 (E_RNA) where: Base-Base interactions energy: -361.340 where: short stacking energy: -130.478 Base-Backbone interact. energy: 0.179 local terms energy: -122.619682 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -351.460897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.460897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.779412 (E_RNA) where: Base-Base interactions energy: -248.736 where: short stacking energy: -88.641 Base-Backbone interact. energy: -1.414 local terms energy: -108.630310 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -596.060506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432086 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.129 local terms energy: -165.956182 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -588.400415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462839 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.217 local terms energy: -162.502057 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -577.787182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.787182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257541 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.001 local terms energy: -159.822418 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.722 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -574.453836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.765120 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.001 local terms energy: -158.764651 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -575.077814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.077814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673943 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -160.826 Base-Backbone interact. energy: 0.060 local terms energy: -157.099969 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -48.764 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -556.112600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.112600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475684 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.001 local terms energy: -153.549200 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -50.310 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: 440 Temperature: 1.200000 Total energy: -499.988195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.988195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324529 (E_RNA) where: Base-Base interactions energy: -367.284 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.433 local terms energy: -138.607911 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -486.320879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.320879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.046180 (E_RNA) where: Base-Base interactions energy: -360.950 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.318 local terms energy: -126.778197 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -475.301875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.301875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.944335 (E_RNA) where: Base-Base interactions energy: -356.441 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.425 local terms energy: -119.078141 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -362.139533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.139533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.075844 (E_RNA) where: Base-Base interactions energy: -280.150 where: short stacking energy: -95.444 Base-Backbone interact. energy: 2.239 local terms energy: -88.164317 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -594.504842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732778 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.042 local terms energy: -163.307398 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -582.235334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.235334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654045 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.001 local terms energy: -153.993995 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.241 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -577.595802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.595802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869788 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -160.114470 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -575.026130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.026130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364826 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.136 local terms energy: -154.706613 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -569.227200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581132 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.445 local terms energy: -159.062756 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -562.272659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.272659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393216 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.045 local terms energy: -157.439007 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -509.821203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.821203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.305950 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -132.598 Base-Backbone interact. energy: -0.822 local terms energy: -128.390586 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -36.061 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -480.898876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.898876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.715980 (E_RNA) where: Base-Base interactions energy: -350.830 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.329 local terms energy: -130.557068 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -34.184 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -490.054190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.054190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.783766 (E_RNA) where: Base-Base interactions energy: -368.896 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.112 local terms energy: -121.775910 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -40.424 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: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -335.295464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.295464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.683290 (E_RNA) where: Base-Base interactions energy: -264.688 where: short stacking energy: -92.592 Base-Backbone interact. energy: -1.182 local terms energy: -74.812312 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -3.035 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -590.041108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145184 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.005 local terms energy: -163.970392 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -582.776573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.776573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388009 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.000 local terms energy: -166.166387 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -587.096463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.267033 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.575 local terms energy: -170.652178 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.870 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -563.433386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.582398 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.003 local terms energy: -153.163611 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -50.877 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -569.594639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003782 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.124 local terms energy: -157.647213 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -573.965062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166583 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.158 local terms energy: -165.347847 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -522.642516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.642516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.541419 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -138.841 Base-Backbone interact. energy: 4.193 local terms energy: -135.442762 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -497.438888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.438888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.433717 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -140.771 Base-Backbone interact. energy: 2.287 local terms energy: -125.055985 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -473.566907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.525553 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.472 local terms energy: -136.620328 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -391.877286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.743463 (E_RNA) where: Base-Base interactions energy: -286.893 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.503 local terms energy: -109.346944 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 4.866 (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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -588.054437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113518 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.007 local terms energy: -160.066622 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -580.386268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653064 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.045 local terms energy: -156.192727 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -577.374835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.374835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850509 (E_RNA) where: Base-Base interactions energy: -409.746 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.008 local terms energy: -168.096453 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -573.092351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546463 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.000 local terms energy: -153.490888 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.809 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: 443 Temperature: 1.100000 Total energy: -566.663732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.028482 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.002 local terms energy: -156.207200 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -519.599794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.599794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.511294 (E_RNA) where: Base-Base interactions energy: -387.423 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.869 local terms energy: -133.219105 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -547.852588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494346 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.214 local terms energy: -151.577527 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -498.172708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.172708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.817974 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -136.557 Base-Backbone interact. energy: -1.271 local terms energy: -131.226821 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -493.484537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.484537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706414 (E_RNA) where: Base-Base interactions energy: -368.870 where: short stacking energy: -134.906 Base-Backbone interact. energy: 1.186 local terms energy: -127.022540 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -402.444308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.444308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.324758 (E_RNA) where: Base-Base interactions energy: -292.170 where: short stacking energy: -101.067 Base-Backbone interact. energy: 6.887 local terms energy: -121.041553 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 3.880 (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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -580.938504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.938504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287395 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.158 local terms energy: -160.998023 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -585.784888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.784888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.019748 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.239 local terms energy: -168.740564 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -583.014604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.014604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.364099 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.075 local terms energy: -163.806377 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -581.526250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.526250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778337 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.003 local terms energy: -160.948923 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -572.405990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.405990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919052 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.002 local terms energy: -161.337613 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -518.991139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.365886 (E_RNA) where: Base-Base interactions energy: -380.924 where: short stacking energy: -142.864 Base-Backbone interact. energy: 0.605 local terms energy: -139.046782 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -509.265337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.265337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.083681 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.498 local terms energy: -134.844384 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -546.164716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.164716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446526 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.019 local terms energy: -142.141283 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -471.809250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.809250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.420042 (E_RNA) where: Base-Base interactions energy: -358.668 where: short stacking energy: -133.885 Base-Backbone interact. energy: 0.726 local terms energy: -114.477650 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -36.561 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -382.359599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.359599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.986260 (E_RNA) where: Base-Base interactions energy: -282.307 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.131 local terms energy: -109.548119 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 9.627 (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: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -583.610403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889202 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.001 local terms energy: -160.175905 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -583.999625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060922 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.001 local terms energy: -161.482684 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -572.989231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.559401 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.003 local terms energy: -146.618046 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -564.369474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705440 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.126 local terms energy: -154.933041 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -571.376805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505023 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.015 local terms energy: -155.113679 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.900 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -522.039041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.039041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.389631 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.330 local terms energy: -136.997082 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -504.827876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.827876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.673633 (E_RNA) where: Base-Base interactions energy: -376.287 where: short stacking energy: -144.614 Base-Backbone interact. energy: 0.438 local terms energy: -129.823960 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -543.541872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.836405 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.005 local terms energy: -131.469559 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -479.981548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.981548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.070287 (E_RNA) where: Base-Base interactions energy: -350.797 where: short stacking energy: -129.303 Base-Backbone interact. energy: -0.886 local terms energy: -136.386597 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 8.089 (S_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: 445 Temperature: 1.350000 Total energy: -393.340085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.340085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.099006 (E_RNA) where: Base-Base interactions energy: -291.662 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.175 local terms energy: -104.262084 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -590.887093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007389 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.005 local terms energy: -168.817817 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.925 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: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -580.974458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.206532 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.002 local terms energy: -156.856361 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -569.959576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.959576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276833 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.123 local terms energy: -155.206081 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -573.495131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713953 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.042 local terms energy: -165.663432 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -47.023 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -538.305508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483947 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -147.687 Base-Backbone interact. energy: 1.200 local terms energy: -143.259229 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -561.811680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795373 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.011 local terms energy: -146.453831 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.984 (S_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: 446 Temperature: 1.200000 Total energy: -546.491545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.491545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939906 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.006 local terms energy: -149.559479 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -508.893312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.893312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322441 (E_RNA) where: Base-Base interactions energy: -379.704 where: short stacking energy: -146.488 Base-Backbone interact. energy: -0.044 local terms energy: -129.573566 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -488.997241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.997241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.156956 (E_RNA) where: Base-Base interactions energy: -357.721 where: short stacking energy: -130.996 Base-Backbone interact. energy: -1.138 local terms energy: -133.297731 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -39.765 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: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -405.119812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.119812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.454832 (E_RNA) where: Base-Base interactions energy: -309.743 where: short stacking energy: -114.942 Base-Backbone interact. energy: 0.013 local terms energy: -100.724544 where: bonds (distance) C4'-P energy: -6.996 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 5.335 (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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -591.184752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.600304 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -168.260465 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -49.060 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: 447 Temperature: 0.950000 Total energy: -577.596693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161250 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.574 local terms energy: -162.750872 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -566.953861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.953861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.305290 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.002 local terms energy: -147.100299 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -567.057600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.057600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.376390 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.212 local terms energy: -148.493342 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -528.578328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.578328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.738162 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -146.432 Base-Backbone interact. energy: 0.288 local terms energy: -144.391622 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -549.917905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.494033 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.385 local terms energy: -148.683311 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -547.409106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508620 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.125 local terms energy: -136.747027 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -484.799899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.799899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.275972 (E_RNA) where: Base-Base interactions energy: -349.035 where: short stacking energy: -130.169 Base-Backbone interact. energy: -1.751 local terms energy: -136.489845 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -487.585463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.585463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.209960 (E_RNA) where: Base-Base interactions energy: -362.535 where: short stacking energy: -141.163 Base-Backbone interact. energy: 1.063 local terms energy: -126.737810 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -37.649 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -420.437302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.437302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.800902 (E_RNA) where: Base-Base interactions energy: -313.996 where: short stacking energy: -112.629 Base-Backbone interact. energy: -0.035 local terms energy: -109.770414 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -593.846598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093367 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.000 local terms energy: -167.504897 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -582.796843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263687 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.576 local terms energy: -165.994450 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.099 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -574.487273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080682 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.039 local terms energy: -162.594817 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.119 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: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -573.325781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.325781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500172 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.002 local terms energy: -157.035641 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -559.422399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.422399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.701275 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.007 local terms energy: -145.487100 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -519.473166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.473166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002982 (E_RNA) where: Base-Base interactions energy: -373.342 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.391 local terms energy: -146.270090 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -503.717171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460749 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -132.990 Base-Backbone interact. energy: 0.500 local terms energy: -140.572428 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -38.118 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: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -541.977422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.977422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625860 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.003 local terms energy: -131.457952 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -488.035739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.603442 (E_RNA) where: Base-Base interactions energy: -361.061 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.344 local terms energy: -127.198214 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -42.776 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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -399.522495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.522495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.286061 (E_RNA) where: Base-Base interactions energy: -283.528 where: short stacking energy: -101.516 Base-Backbone interact. energy: -1.576 local terms energy: -119.182466 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -589.791336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304256 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.001 local terms energy: -152.948328 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -583.095460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819490 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.003 local terms energy: -160.767794 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -51.932 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: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -578.507760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.507760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.715179 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.004 local terms energy: -156.085799 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -566.378060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837967 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.041 local terms energy: -153.059138 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -564.495961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.690320 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.001 local terms energy: -154.082847 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -517.332113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.332113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.704200 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -143.530 Base-Backbone interact. energy: -1.319 local terms energy: -129.496748 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -507.244884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.244884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.214896 (E_RNA) where: Base-Base interactions energy: -363.348 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.084 local terms energy: -144.783507 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -547.199915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.199915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.574057 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -155.350 Base-Backbone interact. energy: -0.084 local terms energy: -150.911139 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -49.922 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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -477.591885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.591885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.930938 (E_RNA) where: Base-Base interactions energy: -352.900 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.452 local terms energy: -128.579109 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -377.767654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.767654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.825682 (E_RNA) where: Base-Base interactions energy: -276.543 where: short stacking energy: -88.431 Base-Backbone interact. energy: 1.815 local terms energy: -109.098067 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -593.046255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275967 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.004 local terms energy: -158.038698 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.804 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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -576.823514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908788 (E_RNA) where: Base-Base interactions energy: -419.345 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.129 local terms energy: -157.434070 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.889 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -582.275196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505805 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.001 local terms energy: -167.193952 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -559.591280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.591280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888463 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.001 local terms energy: -148.490025 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -566.413424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.413424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892083 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.002 local terms energy: -157.223968 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -513.512853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.512853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167132 (E_RNA) where: Base-Base interactions energy: -376.874 where: short stacking energy: -140.634 Base-Backbone interact. energy: 5.546 local terms energy: -142.839175 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -548.806538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054611 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.001 local terms energy: -143.639535 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -46.260 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: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -492.165949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.165949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.522400 (E_RNA) where: Base-Base interactions energy: -377.974 where: short stacking energy: -138.826 Base-Backbone interact. energy: -0.016 local terms energy: -118.532410 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 4.356 (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: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -490.695371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.695371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.170792 (E_RNA) where: Base-Base interactions energy: -355.819 where: short stacking energy: -135.577 Base-Backbone interact. energy: 1.861 local terms energy: -138.212598 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -40.535 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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -378.313690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.679811 (E_RNA) where: Base-Base interactions energy: -280.633 where: short stacking energy: -105.511 Base-Backbone interact. energy: -1.334 local terms energy: -103.712704 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -588.856501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324824 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.001 local terms energy: -163.119259 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.768 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -583.801361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.801361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.247748 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.000 local terms energy: -161.813923 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -571.433391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.997785 (E_RNA) where: Base-Base interactions energy: -407.829 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.008 local terms energy: -164.160698 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -572.871917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988163 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.003 local terms energy: -160.826843 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -551.474714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.777094 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.170 local terms energy: -148.935485 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -558.671832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.103092 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.004 local terms energy: -150.211966 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -496.587016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.587016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.547393 (E_RNA) where: Base-Base interactions energy: -365.651 where: short stacking energy: -133.418 Base-Backbone interact. energy: 2.907 local terms energy: -140.803069 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -492.332112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.332112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792147 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -135.336 Base-Backbone interact. energy: 3.105 local terms energy: -125.799505 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -36.792 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -487.870075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.870075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.165343 (E_RNA) where: Base-Base interactions energy: -358.007 where: short stacking energy: -140.596 Base-Backbone interact. energy: 3.304 local terms energy: -134.462352 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -381.998893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.998893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.830701 (E_RNA) where: Base-Base interactions energy: -286.601 where: short stacking energy: -100.766 Base-Backbone interact. energy: 0.879 local terms energy: -106.108825 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 9.832 (S_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: 452 Temperature: 0.900000 Total energy: -597.218144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.326794 (E_RNA) where: Base-Base interactions energy: -427.965 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.000 local terms energy: -169.361432 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -591.448613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.589994 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.000 local terms energy: -167.073452 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -568.719063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185879 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -161.047 Base-Backbone interact. energy: 1.345 local terms energy: -154.696797 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.845 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -572.802953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.174966 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.001 local terms energy: -150.767683 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.729 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -570.011185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.011185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.281655 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.001 local terms energy: -153.071856 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -50.132 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -548.355291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.355291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.979743 (E_RNA) where: Base-Base interactions energy: -391.393 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.126 local terms energy: -157.461031 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -500.713231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.235058 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -136.774 Base-Backbone interact. energy: 3.759 local terms energy: -125.863432 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -489.460190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.460190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.877650 (E_RNA) where: Base-Base interactions energy: -365.103 where: short stacking energy: -138.287 Base-Backbone interact. energy: 4.526 local terms energy: -133.300872 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -471.772871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.772871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.386363 (E_RNA) where: Base-Base interactions energy: -347.832 where: short stacking energy: -132.274 Base-Backbone interact. energy: 1.001 local terms energy: -126.555516 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -377.280306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.280306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.036237 (E_RNA) where: Base-Base interactions energy: -283.560 where: short stacking energy: -110.580 Base-Backbone interact. energy: 1.335 local terms energy: -104.810793 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 9.756 (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: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -591.961563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235989 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.004 local terms energy: -160.783091 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -588.404734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.404734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919997 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.001 local terms energy: -171.989974 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -577.684222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107700 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.005 local terms energy: -158.684181 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -578.273266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439524 (E_RNA) where: Base-Base interactions energy: -420.633 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.001 local terms energy: -157.805989 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -556.419346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021773 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.052 local terms energy: -152.666005 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -543.444876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.444876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849471 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.008 local terms energy: -145.785178 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -496.343383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.343383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.095499 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -131.407 Base-Backbone interact. energy: 0.837 local terms energy: -141.117157 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -482.712394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.712394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.467858 (E_RNA) where: Base-Base interactions energy: -365.490 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.954 local terms energy: -118.024200 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -494.202779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.202779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.057135 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.357 local terms energy: -126.288845 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.854 (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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -363.152929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.152929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.315653 (E_RNA) where: Base-Base interactions energy: -265.771 where: short stacking energy: -97.958 Base-Backbone interact. energy: 1.900 local terms energy: -117.444290 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 18.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -587.158666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435440 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.004 local terms energy: -166.202233 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -586.842341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.842341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345131 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.001 local terms energy: -164.017991 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -582.388426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.388426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744018 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.439 local terms energy: -161.529728 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -52.386 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: 454 Temperature: 1.050000 Total energy: -572.732076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377105 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.021 local terms energy: -155.697568 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -560.642560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.676628 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.730 local terms energy: -156.917010 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.839 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -560.370609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.615956 (E_RNA) where: Base-Base interactions energy: -407.707 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.212 local terms energy: -152.697495 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.553 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: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -502.674401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.674401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.329394 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -133.102 Base-Backbone interact. energy: -1.072 local terms energy: -142.098574 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 3.655 (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: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -496.834959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.834959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.328899 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -140.169 Base-Backbone interact. energy: -1.295 local terms energy: -118.034999 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -477.987382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.987382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.156662 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -133.826 Base-Backbone interact. energy: 4.281 local terms energy: -131.550779 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -375.365750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.365750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.646238 (E_RNA) where: Base-Base interactions energy: -282.997 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.318 local terms energy: -105.330496 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 13.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -589.015792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195868 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.001 local terms energy: -161.701854 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -573.843146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.843146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085305 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.017 local terms energy: -157.031224 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -583.277139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430726 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.002 local terms energy: -162.949723 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -574.310965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.310965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.408853 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.003 local terms energy: -152.036448 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -554.578891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.578891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.721372 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.129 local terms energy: -154.555120 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -557.923182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.725180 (E_RNA) where: Base-Base interactions energy: -397.278 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.001 local terms energy: -161.446152 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -504.173900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.173900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.678624 (E_RNA) where: Base-Base interactions energy: -383.178 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.573 local terms energy: -120.927423 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -39.028 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -493.134732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.134732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.773149 (E_RNA) where: Base-Base interactions energy: -360.142 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.307 local terms energy: -138.323926 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 5.638 (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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -494.737698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.737698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.220122 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -127.985 Base-Backbone interact. energy: 0.958 local terms energy: -136.796294 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -369.915654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.915654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.872232 (E_RNA) where: Base-Base interactions energy: -282.394 where: short stacking energy: -96.822 Base-Backbone interact. energy: -0.278 local terms energy: -101.199880 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 13.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -582.704586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238143 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.045 local terms energy: -161.800971 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -584.504147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.670253 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.002 local terms energy: -163.799085 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -570.649614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.649614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125017 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.005 local terms energy: -154.794266 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -584.685880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.685880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308107 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.001 local terms energy: -156.326493 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -560.969843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.969843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.133427 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.008 local terms energy: -152.932309 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -549.563596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.070743 (E_RNA) where: Base-Base interactions energy: -405.630 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.002 local terms energy: -144.438460 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.290 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -497.422830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.556881 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -135.176 Base-Backbone interact. energy: -1.295 local terms energy: -133.531578 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -504.492480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.492480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.107550 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -131.947 Base-Backbone interact. energy: -1.494 local terms energy: -130.917390 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -484.976560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.976560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.446946 (E_RNA) where: Base-Base interactions energy: -356.305 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.970 local terms energy: -129.171112 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -38.843 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -358.976509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.976509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.096535 (E_RNA) where: Base-Base interactions energy: -269.020 where: short stacking energy: -99.868 Base-Backbone interact. energy: 1.383 local terms energy: -100.459415 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -589.556991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015739 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.487 local terms energy: -163.039068 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -567.905409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145525 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.002 local terms energy: -152.008031 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.341 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -581.565852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916120 (E_RNA) where: Base-Base interactions energy: -421.056 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.000 local terms energy: -162.812914 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -568.399420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.399420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059306 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.011 local terms energy: -166.061111 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -561.731599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.731599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061984 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.002 local terms energy: -155.554661 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -544.347129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.347129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.922783 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.210 local terms energy: -142.539843 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -497.191519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.191519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.012222 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -133.658 Base-Backbone interact. energy: -2.015 local terms energy: -135.038277 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -515.476057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.476057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.130617 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -143.777 Base-Backbone interact. energy: 2.341 local terms energy: -132.803051 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -500.955467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.955467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.205287 (E_RNA) where: Base-Base interactions energy: -366.167 where: short stacking energy: -127.046 Base-Backbone interact. energy: 0.228 local terms energy: -135.266569 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -40.042 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: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -350.020504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.020504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.984520 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.152 local terms energy: -118.315252 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 13.964 (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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -576.991567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.991567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202713 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.001 local terms energy: -152.789562 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -581.688352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.688352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734869 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.003 local terms energy: -166.847585 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -581.053589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.182538 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.001 local terms energy: -154.054762 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -574.910412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203113 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.001 local terms energy: -161.542479 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -553.474964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.474964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954019 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.098 local terms energy: -154.582256 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -49.327 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -548.687865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.687865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.942057 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.587 local terms energy: -152.810417 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.105 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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -518.075280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.075280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.900650 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -141.602 Base-Backbone interact. energy: -0.218 local terms energy: -132.444632 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -38.488 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -494.609346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.609346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.710296 (E_RNA) where: Base-Base interactions energy: -365.582 where: short stacking energy: -135.964 Base-Backbone interact. energy: 2.053 local terms energy: -135.180855 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 4.101 (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: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -492.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.145210 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.421 local terms energy: -125.494450 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -364.452916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.452916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.402175 (E_RNA) where: Base-Base interactions energy: -266.972 where: short stacking energy: -101.954 Base-Backbone interact. energy: -0.839 local terms energy: -103.591318 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -28.044 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: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -590.215641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532343 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.000 local terms energy: -162.867684 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -588.833471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.833471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.866278 (E_RNA) where: Base-Base interactions energy: -425.678 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.538 local terms energy: -163.394230 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -581.185967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486220 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.001 local terms energy: -155.185109 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -567.398474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.398474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503085 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.042 local terms energy: -154.380086 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.175 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -574.334947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448030 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.283 local terms energy: -145.923796 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.403 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -528.067972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.067972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603246 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -148.412 Base-Backbone interact. energy: 3.756 local terms energy: -142.175720 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -41.692 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -550.146044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.146044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.422550 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -158.350 Base-Backbone interact. energy: 1.645 local terms energy: -138.287716 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -47.310 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: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -490.418724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.418724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.655302 (E_RNA) where: Base-Base interactions energy: -362.900 where: short stacking energy: -136.240 Base-Backbone interact. energy: -0.621 local terms energy: -128.133752 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -489.664488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.664488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.690106 (E_RNA) where: Base-Base interactions energy: -370.593 where: short stacking energy: -139.446 Base-Backbone interact. energy: 0.840 local terms energy: -125.937461 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -352.753522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.753522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.815665 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -95.249 Base-Backbone interact. energy: 1.295 local terms energy: -102.722041 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 11.062 (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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -588.732815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.732815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954768 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -159.903 Base-Backbone interact. energy: 0.355 local terms energy: -164.431691 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.156 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -578.906648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.906648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128468 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.042 local terms energy: -164.403271 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -50.609 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -580.724680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487536 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.247 local terms energy: -164.370141 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -51.463 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: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -576.944849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.944849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218023 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.002 local terms energy: -163.860039 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -583.048249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209138 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.002 local terms energy: -162.498306 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -529.966098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.966098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.279803 (E_RNA) where: Base-Base interactions energy: -386.819 where: short stacking energy: -141.041 Base-Backbone interact. energy: 2.947 local terms energy: -146.407659 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -40.250 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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -555.261935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.261935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.660754 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.244 local terms energy: -143.458846 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -495.725390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.725390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.864636 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -132.693 Base-Backbone interact. energy: -1.400 local terms energy: -124.293127 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 1.139 (S_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: 460 Temperature: 1.300000 Total energy: -484.581903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.699155 (E_RNA) where: Base-Base interactions energy: -357.499 where: short stacking energy: -137.447 Base-Backbone interact. energy: -1.293 local terms energy: -129.906881 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -390.315296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.315296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.096780 (E_RNA) where: Base-Base interactions energy: -290.135 where: short stacking energy: -93.240 Base-Backbone interact. energy: -0.142 local terms energy: -110.819464 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -588.617470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776944 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.006 local terms energy: -154.917068 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -592.604223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181524 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.002 local terms energy: -164.130590 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -574.986132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.986132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481840 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.004 local terms energy: -160.040902 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -568.127988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948368 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.011 local terms energy: -162.644485 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -563.549740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.549740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.007240 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.282 local terms energy: -151.442740 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -49.555 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -561.673339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882216 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.001 local terms energy: -146.224601 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -516.283226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.283226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.560661 (E_RNA) where: Base-Base interactions energy: -382.478 where: short stacking energy: -147.698 Base-Backbone interact. energy: 1.863 local terms energy: -136.946021 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 1.277 (S_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: 461 Temperature: 1.250000 Total energy: -487.075644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.075644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.159104 (E_RNA) where: Base-Base interactions energy: -355.013 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.830 local terms energy: -138.316553 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -466.715085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.715085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.972651 (E_RNA) where: Base-Base interactions energy: -356.595 where: short stacking energy: -128.102 Base-Backbone interact. energy: 1.598 local terms energy: -115.976547 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -370.062641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.062641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.228047 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -92.720 Base-Backbone interact. energy: 3.592 local terms energy: -113.423981 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -593.919465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149798 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.001 local terms energy: -163.862780 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.540 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -585.418649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792131 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.002 local terms energy: -158.894305 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -580.635957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810711 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -149.781665 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -577.385004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790076 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.244 local terms energy: -166.189099 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -567.050181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328292 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.008 local terms energy: -156.109384 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -554.614757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939043 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.002 local terms energy: -144.655766 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -508.981665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.981665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.439903 (E_RNA) where: Base-Base interactions energy: -379.438 where: short stacking energy: -135.774 Base-Backbone interact. energy: -1.051 local terms energy: -128.950748 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -494.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.525647 (E_RNA) where: Base-Base interactions energy: -371.115 where: short stacking energy: -135.149 Base-Backbone interact. energy: 0.465 local terms energy: -126.875520 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -485.111782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.111782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.292822 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.210 local terms energy: -137.612553 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -356.714015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.714015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920788 (E_RNA) where: Base-Base interactions energy: -253.308 where: short stacking energy: -90.700 Base-Backbone interact. energy: 0.296 local terms energy: -110.907820 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -591.911276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.194024 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.001 local terms energy: -162.907659 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.725 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -586.100614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505488 (E_RNA) where: Base-Base interactions energy: -423.474 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.001 local terms energy: -164.399196 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -586.527910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681444 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.001 local terms energy: -165.955733 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -570.548312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.747341 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.002 local terms energy: -153.309009 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.576 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: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -563.807730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086067 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.050 local terms energy: -153.050265 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -555.151423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.151423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.540248 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.002 local terms energy: -149.926088 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.035 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -505.201026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.201026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.428350 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.066 local terms energy: -129.690291 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -38.855 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -485.402593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.402593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.684069 (E_RNA) where: Base-Base interactions energy: -354.186 where: short stacking energy: -127.518 Base-Backbone interact. energy: -0.301 local terms energy: -132.197314 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -488.953886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.953886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.379924 (E_RNA) where: Base-Base interactions energy: -358.153 where: short stacking energy: -128.983 Base-Backbone interact. energy: -0.982 local terms energy: -134.244777 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -39.305 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: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -346.203342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.203342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.458765 (E_RNA) where: Base-Base interactions energy: -255.030 where: short stacking energy: -90.013 Base-Backbone interact. energy: -0.679 local terms energy: -102.749541 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 12.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -593.922552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169589 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.002 local terms energy: -174.749334 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -575.525788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909372 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.125 local terms energy: -163.176181 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -577.733336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.101665 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.002 local terms energy: -161.084698 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.720 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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -576.334995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.334995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708279 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.002 local terms energy: -159.093696 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -564.719704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119515 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.008 local terms energy: -160.251747 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.157 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: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -562.017856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.017856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750258 (E_RNA) where: Base-Base interactions energy: -413.174 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.160 local terms energy: -149.883218 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -513.061119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.061119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943413 (E_RNA) where: Base-Base interactions energy: -384.745 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.571 local terms energy: -128.627326 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -488.604364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.604364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982111 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.054 local terms energy: -136.957744 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -487.555986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.150358 (E_RNA) where: Base-Base interactions energy: -364.771 where: short stacking energy: -139.306 Base-Backbone interact. energy: 0.786 local terms energy: -125.164689 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -343.992396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.992396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.465107 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -91.022 Base-Backbone interact. energy: -0.178 local terms energy: -102.672400 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 9.473 (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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -592.515730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.515730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044282 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.001 local terms energy: -163.419249 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -50.463 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: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -582.326162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.558314 (E_RNA) where: Base-Base interactions energy: -421.071 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.002 local terms energy: -161.484528 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -565.945443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.183664 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.004 local terms energy: -152.282758 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -561.939837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405173 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.003 local terms energy: -150.963542 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.893 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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.667904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.949647 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.239 local terms energy: -165.626030 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -49.535 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -524.594120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.594120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.109613 (E_RNA) where: Base-Base interactions energy: -384.483 where: short stacking energy: -144.850 Base-Backbone interact. energy: 1.506 local terms energy: -143.132979 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -39.847 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -543.371383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.371383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.652268 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.021 local terms energy: -145.376110 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -497.532758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.532758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.227330 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.633 local terms energy: -135.931593 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -469.099205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.099205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.090221 (E_RNA) where: Base-Base interactions energy: -340.647 where: short stacking energy: -127.299 Base-Backbone interact. energy: 2.635 local terms energy: -135.078363 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 3.991 (S_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: 465 Temperature: 1.350000 Total energy: -353.163865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.163865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.064597 (E_RNA) where: Base-Base interactions energy: -250.263 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.228 local terms energy: -111.915817 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -583.448828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.448828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898959 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.002 local terms energy: -164.220945 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -587.228776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365915 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.000 local terms energy: -160.718740 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -580.363456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.363456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.851286 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.002 local terms energy: -155.956091 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.015 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -571.675763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820492 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.002 local terms energy: -153.397049 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -528.004010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.004010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.438589 (E_RNA) where: Base-Base interactions energy: -376.283 where: short stacking energy: -141.861 Base-Backbone interact. energy: -1.384 local terms energy: -150.772563 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -560.197108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465056 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.007 local terms energy: -155.149703 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -544.400589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.400589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.739027 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.004 local terms energy: -141.801139 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -499.216766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.216766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.467584 (E_RNA) where: Base-Base interactions energy: -362.551 where: short stacking energy: -132.259 Base-Backbone interact. energy: -0.426 local terms energy: -138.490832 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -385.887312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.887312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.489022 (E_RNA) where: Base-Base interactions energy: -272.593 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.628 local terms energy: -123.267864 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 10.602 (S_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: 466 Temperature: 1.350000 Total energy: -443.005610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.005610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.239659 (E_RNA) where: Base-Base interactions energy: -332.383 where: short stacking energy: -125.337 Base-Backbone interact. energy: -0.207 local terms energy: -115.649927 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 5.234 (S_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: 467 Temperature: 0.900000 Total energy: -587.461087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.568918 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.017 local terms energy: -162.557210 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -591.189777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.189777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447489 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.001 local terms energy: -168.596990 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -574.509461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794458 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.990 local terms energy: -158.952305 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -572.858764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.858764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.137860 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.122 local terms energy: -157.060987 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -516.381625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.381625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.779275 (E_RNA) where: Base-Base interactions energy: -378.144 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.520 local terms energy: -138.115403 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -559.985151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065198 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.000 local terms energy: -145.300854 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -553.371982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232187 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.006 local terms energy: -148.898220 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -496.091612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.091612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.669202 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.191 local terms energy: -130.028141 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -38.310 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -376.943828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.943828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.620112 (E_RNA) where: Base-Base interactions energy: -264.947 where: short stacking energy: -96.684 Base-Backbone interact. energy: 0.162 local terms energy: -127.835594 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 15.676 (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: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -475.871014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.871014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.857226 (E_RNA) where: Base-Base interactions energy: -353.151 where: short stacking energy: -128.283 Base-Backbone interact. energy: 3.942 local terms energy: -129.648756 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -593.275192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.307429 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.157 local terms energy: -163.170000 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -52.290 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -584.089831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367721 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.028 local terms energy: -164.180714 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -576.788626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.788626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858911 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -159.515 Base-Backbone interact. energy: 1.400 local terms energy: -157.084266 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -572.710357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979417 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.005 local terms energy: -148.630198 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.564 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -556.822456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.195404 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.298 local terms energy: -152.265977 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -508.511711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.511711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.486459 (E_RNA) where: Base-Base interactions energy: -383.958 where: short stacking energy: -141.678 Base-Backbone interact. energy: 1.538 local terms energy: -127.065941 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -39.178 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: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -547.435605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.887638 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.012 local terms energy: -145.631670 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.365 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -480.380713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.380713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.951610 (E_RNA) where: Base-Base interactions energy: -357.969 where: short stacking energy: -137.431 Base-Backbone interact. energy: 0.376 local terms energy: -126.358912 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -482.124702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.124702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.076285 (E_RNA) where: Base-Base interactions energy: -354.014 where: short stacking energy: -132.577 Base-Backbone interact. energy: 0.134 local terms energy: -131.195948 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -366.343847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.343847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.667798 (E_RNA) where: Base-Base interactions energy: -274.091 where: short stacking energy: -97.298 Base-Backbone interact. energy: -0.575 local terms energy: -103.001260 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 11.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -601.211386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273955 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.002 local terms energy: -165.435328 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -584.398810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.527147 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.000 local terms energy: -160.050513 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -576.579673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006454 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.000 local terms energy: -161.416132 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -568.059091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.059091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414435 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.001 local terms energy: -140.848546 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -48.807 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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -564.723080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962795 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.007 local terms energy: -150.939155 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.993 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: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -553.490777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.052339 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.436 local terms energy: -144.694439 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -499.033935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.033935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.045346 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -138.615 Base-Backbone interact. energy: 2.310 local terms energy: -141.860126 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -40.761 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -495.953279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.953279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219122 (E_RNA) where: Base-Base interactions energy: -381.078 where: short stacking energy: -136.263 Base-Backbone interact. energy: -1.174 local terms energy: -113.966512 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -477.268864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.268864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.557224 (E_RNA) where: Base-Base interactions energy: -371.550 where: short stacking energy: -143.389 Base-Backbone interact. energy: 1.523 local terms energy: -112.530605 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -40.322 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: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -371.239125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.239125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.106873 (E_RNA) where: Base-Base interactions energy: -275.759 where: short stacking energy: -111.106 Base-Backbone interact. energy: 2.773 local terms energy: -109.120227 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 10.868 (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: 470 Temperature: 0.900000 Total energy: -593.839279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.839279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334807 (E_RNA) where: Base-Base interactions energy: -431.193 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.000 local terms energy: -163.141053 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -585.322046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286715 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.003 local terms energy: -158.632980 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -580.396439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.396439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594246 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.000 local terms energy: -170.974661 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -572.405543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.405543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808340 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.006 local terms energy: -158.237860 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -567.737341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.737341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042313 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.008 local terms energy: -145.078523 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -540.111342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.111342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520322 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.009 local terms energy: -141.093033 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -500.579663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.579663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.436900 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -136.799 Base-Backbone interact. energy: 3.570 local terms energy: -134.756024 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -482.420706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.420706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.790564 (E_RNA) where: Base-Base interactions energy: -354.242 where: short stacking energy: -124.302 Base-Backbone interact. energy: -1.490 local terms energy: -131.057838 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -488.554239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.554239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.109570 (E_RNA) where: Base-Base interactions energy: -363.207 where: short stacking energy: -129.396 Base-Backbone interact. energy: -0.714 local terms energy: -126.188415 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -360.793684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.793684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.693680 (E_RNA) where: Base-Base interactions energy: -260.824 where: short stacking energy: -92.000 Base-Backbone interact. energy: -0.582 local terms energy: -110.287523 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 10.900 (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: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -591.805258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183184 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.002 local terms energy: -168.538255 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.890 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: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -580.854252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978603 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.010 local terms energy: -158.820189 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.692 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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -580.277743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364541 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.009 local terms energy: -160.146198 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.007 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -569.385207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.802994 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.001 local terms energy: -156.948169 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -554.671142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.671142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167187 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.041 local terms energy: -157.698833 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -555.117941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.117941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528077 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.002 local terms energy: -146.280273 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -48.020 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -504.031342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.031342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.647731 (E_RNA) where: Base-Base interactions energy: -378.009 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.354 local terms energy: -126.285211 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -37.841 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: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -502.172742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.172742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.575516 (E_RNA) where: Base-Base interactions energy: -370.181 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.684 local terms energy: -131.710695 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -36.222 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -468.530275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.530275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.210817 (E_RNA) where: Base-Base interactions energy: -346.824 where: short stacking energy: -123.866 Base-Backbone interact. energy: 0.522 local terms energy: -125.909128 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -384.748323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.748323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.786070 (E_RNA) where: Base-Base interactions energy: -268.701 where: short stacking energy: -103.330 Base-Backbone interact. energy: 1.117 local terms energy: -127.546096 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -599.212064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.853700 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.000 local terms energy: -170.911311 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -589.721889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.721889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018884 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.001 local terms energy: -163.634023 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -583.758803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231287 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.795 local terms energy: -155.411519 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -567.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.127487 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.001 local terms energy: -151.371848 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -570.255650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.255650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688823 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.017 local terms energy: -153.624039 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -550.262108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.262108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394780 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.285 local terms energy: -138.588072 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -47.794 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: 472 Temperature: 1.200000 Total energy: -493.593303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.593303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.361137 (E_RNA) where: Base-Base interactions energy: -360.326 where: short stacking energy: -128.914 Base-Backbone interact. energy: -0.755 local terms energy: -134.280521 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -501.284413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.284413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.914789 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -135.792 Base-Backbone interact. energy: -0.494 local terms energy: -134.253806 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -483.965154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.965154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.253988 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -125.417 Base-Backbone interact. energy: 0.044 local terms energy: -132.016728 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -40.381 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -384.593047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.593047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.381092 (E_RNA) where: Base-Base interactions energy: -275.281 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.856 local terms energy: -116.969388 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -591.170928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326462 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.001 local terms energy: -167.794507 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -51.521 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -588.000805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262107 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.003 local terms energy: -165.125410 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -579.319395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.656429 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.003 local terms energy: -164.544159 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -575.800253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927406 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.529 local terms energy: -158.857665 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -568.390208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787784 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -160.323 Base-Backbone interact. energy: 0.520 local terms energy: -155.427752 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -558.605548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920220 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.003 local terms energy: -147.606885 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -504.463494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.463494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289790 (E_RNA) where: Base-Base interactions energy: -368.180 where: short stacking energy: -133.691 Base-Backbone interact. energy: 1.695 local terms energy: -138.805078 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -41.061 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: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -487.698252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.698252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.966644 (E_RNA) where: Base-Base interactions energy: -364.711 where: short stacking energy: -130.021 Base-Backbone interact. energy: -0.302 local terms energy: -124.953416 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -492.009139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.009139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.594407 (E_RNA) where: Base-Base interactions energy: -361.779 where: short stacking energy: -130.900 Base-Backbone interact. energy: 2.855 local terms energy: -133.670420 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -42.232 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -350.508098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.508098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.199846 (E_RNA) where: Base-Base interactions energy: -259.625 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.605 local terms energy: -103.290084 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -598.234018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.234018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464173 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.013 local terms energy: -164.577647 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.721 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -591.160768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.160768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.469240 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -162.816 Base-Backbone interact. energy: 0.845 local terms energy: -175.044891 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -576.312646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.450493 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.246 local terms energy: -156.363813 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -579.257155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.257155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.668768 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.175 local terms energy: -155.701434 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -562.050091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.050091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126637 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.027 local terms energy: -146.928165 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.727 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: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -559.487954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.487954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.634193 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.002 local terms energy: -154.334840 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -513.605376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.605376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.648639 (E_RNA) where: Base-Base interactions energy: -379.997 where: short stacking energy: -142.949 Base-Backbone interact. energy: 1.470 local terms energy: -136.121407 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -499.574942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.574942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.617290 (E_RNA) where: Base-Base interactions energy: -368.458 where: short stacking energy: -134.774 Base-Backbone interact. energy: 1.679 local terms energy: -139.838394 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -471.848942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.848942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.273070 (E_RNA) where: Base-Base interactions energy: -331.256 where: short stacking energy: -122.033 Base-Backbone interact. energy: 2.695 local terms energy: -144.712373 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -347.585570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.585570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.626609 (E_RNA) where: Base-Base interactions energy: -258.580 where: short stacking energy: -99.178 Base-Backbone interact. energy: -1.136 local terms energy: -99.910171 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 12.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -587.687779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.940301 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.239 local terms energy: -162.509545 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -51.783 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: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -591.307643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634112 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.240 local terms energy: -164.128472 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.026 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -584.647040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.784331 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -159.623 Base-Backbone interact. energy: 0.288 local terms energy: -165.648460 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.642 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: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -571.494484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648020 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.002 local terms energy: -159.019223 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -563.787041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.312749 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.010 local terms energy: -152.691913 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -557.825030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311828 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -163.024 Base-Backbone interact. energy: 1.457 local terms energy: -153.661965 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -517.034435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.034435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.440162 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.637 local terms energy: -143.068484 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -496.237109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.237109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.145107 (E_RNA) where: Base-Base interactions energy: -363.710 where: short stacking energy: -134.247 Base-Backbone interact. energy: 1.966 local terms energy: -137.401091 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -497.487762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.487762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.439053 (E_RNA) where: Base-Base interactions energy: -385.844 where: short stacking energy: -140.242 Base-Backbone interact. energy: 1.009 local terms energy: -114.603622 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -362.541410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.541410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.629550 (E_RNA) where: Base-Base interactions energy: -268.695 where: short stacking energy: -110.107 Base-Backbone interact. energy: 0.163 local terms energy: -110.097782 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 16.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -600.779485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.844381 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.004 local terms energy: -167.511879 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -583.632009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.632009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.287397 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.046 local terms energy: -162.263782 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -588.427106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.427106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737782 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.002 local terms energy: -167.353172 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.338 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -562.777523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974498 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -151.725273 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -564.073333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.073333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935209 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.304 local terms energy: -148.910909 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.065 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: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -555.457249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.457249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183367 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.005 local terms energy: -144.419725 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -499.872226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.872226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799589 (E_RNA) where: Base-Base interactions energy: -371.804 where: short stacking energy: -134.715 Base-Backbone interact. energy: -1.237 local terms energy: -128.758580 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -490.860062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.860062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.959940 (E_RNA) where: Base-Base interactions energy: -366.012 where: short stacking energy: -130.875 Base-Backbone interact. energy: 2.155 local terms energy: -129.102276 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 2.100 (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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -395.852336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.852336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.500151 (E_RNA) where: Base-Base interactions energy: -296.644 where: short stacking energy: -110.549 Base-Backbone interact. energy: -2.661 local terms energy: -100.195676 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 3.648 (S_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: 476 Temperature: 1.350000 Total energy: -470.803504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.803504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.503041 (E_RNA) where: Base-Base interactions energy: -355.767 where: short stacking energy: -133.775 Base-Backbone interact. energy: 4.480 local terms energy: -124.216529 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -595.182426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723946 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.000 local terms energy: -170.259447 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -592.839255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.839255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237463 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.000 local terms energy: -167.503005 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -576.547492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.876619 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.006 local terms energy: -153.040613 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -567.613427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.353577 (E_RNA) where: Base-Base interactions energy: -409.512 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.006 local terms energy: -158.836233 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -562.902410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.902410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.190820 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.003 local terms energy: -145.774591 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.285 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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -562.711075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.996114 (E_RNA) where: Base-Base interactions energy: -398.738 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.007 local terms energy: -164.558575 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -495.636999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.636999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.149827 (E_RNA) where: Base-Base interactions energy: -362.215 where: short stacking energy: -133.739 Base-Backbone interact. energy: 1.349 local terms energy: -137.586056 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -519.426829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.426829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.762398 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.924 local terms energy: -135.561855 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -39.052 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -396.086423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.086423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.397932 (E_RNA) where: Base-Base interactions energy: -273.599 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.453 local terms energy: -128.346004 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 6.312 (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: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -475.466553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.466553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.102990 (E_RNA) where: Base-Base interactions energy: -365.393 where: short stacking energy: -127.755 Base-Backbone interact. energy: 0.637 local terms energy: -111.347115 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -587.188557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.399324 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.124 local terms energy: -161.760288 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -590.522098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.852197 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.000 local terms energy: -170.970286 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.893 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -577.874901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.363728 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.017 local terms energy: -151.381797 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -575.526570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924141 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.002 local terms energy: -154.828231 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -560.637043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.947243 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.002 local terms energy: -147.328015 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -566.971035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.203600 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.000 local terms energy: -156.594507 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -512.726861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.726861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.202567 (E_RNA) where: Base-Base interactions energy: -386.621 where: short stacking energy: -138.167 Base-Backbone interact. energy: 1.907 local terms energy: -128.487840 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -487.508567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.023574 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -134.677 Base-Backbone interact. energy: 5.193 local terms energy: -128.684546 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -482.181948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.181948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.050861 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -130.229 Base-Backbone interact. energy: 0.045 local terms energy: -121.060380 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -36.867 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -381.275009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.825803 (E_RNA) where: Base-Base interactions energy: -278.879 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.598 local terms energy: -108.348518 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -23.683 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: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -601.852262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.852262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034535 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.002 local terms energy: -167.316102 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -586.636259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.636259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990808 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.001 local terms energy: -157.813993 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -583.566547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804330 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.043 local terms energy: -162.846423 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.961 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: 479 Temperature: 1.050000 Total energy: -563.924092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.924092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363763 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.178 local terms energy: -152.044060 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -49.946 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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -557.793618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416171 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.003 local terms energy: -154.446306 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.471 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -546.262271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013639 (E_RNA) where: Base-Base interactions energy: -412.834 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.007 local terms energy: -134.346289 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -505.503659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.503659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.493932 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -137.611 Base-Backbone interact. energy: 4.137 local terms energy: -134.159402 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -479.528386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.528386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.363879 (E_RNA) where: Base-Base interactions energy: -358.973 where: short stacking energy: -131.479 Base-Backbone interact. energy: 0.667 local terms energy: -122.057992 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -490.029418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.029418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.787026 (E_RNA) where: Base-Base interactions energy: -364.362 where: short stacking energy: -139.255 Base-Backbone interact. energy: 0.097 local terms energy: -126.522450 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -385.816647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.248987 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -101.754 Base-Backbone interact. energy: 1.185 local terms energy: -119.772586 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -591.342455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.342455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729906 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.002 local terms energy: -162.203824 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -585.296673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.296673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905525 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.582 local terms energy: -168.488921 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.002 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: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -582.373359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.373359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480827 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.006 local terms energy: -155.441190 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -50.077 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: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -556.944420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.944420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.221153 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.043 local terms energy: -146.928613 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -557.707524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.707524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.932893 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.376 local terms energy: -155.217086 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -560.090361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.090361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360960 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.001 local terms energy: -143.271377 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.666 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: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -503.171990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.171990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.379449 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -142.125 Base-Backbone interact. energy: 0.442 local terms energy: -129.452391 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 3.207 (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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -463.871794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.871794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.543630 (E_RNA) where: Base-Base interactions energy: -348.108 where: short stacking energy: -124.992 Base-Backbone interact. energy: 1.082 local terms energy: -120.516778 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 3.672 (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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -479.138608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.138608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.231644 (E_RNA) where: Base-Base interactions energy: -357.944 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.578 local terms energy: -124.708962 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -357.800558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.800558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.550187 (E_RNA) where: Base-Base interactions energy: -276.142 where: short stacking energy: -84.100 Base-Backbone interact. energy: -0.190 local terms energy: -86.217927 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -595.647023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.669944 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.123 local terms energy: -169.066824 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -580.962313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.962313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088762 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.002 local terms energy: -160.515829 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -574.192660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.192660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.383577 (E_RNA) where: Base-Base interactions energy: -417.911 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.001 local terms energy: -156.471148 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -560.140677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.140677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.660392 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.126 local terms energy: -148.397036 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.851 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: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -553.976161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.976161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.505088 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.002 local terms energy: -140.322785 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -554.623569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165168 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.128 local terms energy: -148.576786 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -507.348284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.348284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.308973 (E_RNA) where: Base-Base interactions energy: -368.376 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.781 local terms energy: -142.152309 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 3.961 (S_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: 481 Temperature: 1.250000 Total energy: -500.702927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.702927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037965 (E_RNA) where: Base-Base interactions energy: -372.487 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.271 local terms energy: -129.280261 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -475.305184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.305184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.302379 (E_RNA) where: Base-Base interactions energy: -349.934 where: short stacking energy: -133.866 Base-Backbone interact. energy: -1.367 local terms energy: -126.001305 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 1.997 (S_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: 481 Temperature: 1.350000 Total energy: -370.892922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.892922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.725657 (E_RNA) where: Base-Base interactions energy: -270.582 where: short stacking energy: -93.116 Base-Backbone interact. energy: -1.078 local terms energy: -108.087306 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -588.944850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.475036 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.239 local terms energy: -169.296091 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.612 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: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -588.216898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484199 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.156 local terms energy: -165.002024 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.426 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: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -578.126118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222163 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.001 local terms energy: -157.467878 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -566.919363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.919363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.285590 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.013 local terms energy: -144.938408 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -559.305259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.305259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.588603 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.001 local terms energy: -147.694218 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -557.472460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.760621 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.001 local terms energy: -154.203223 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -504.876678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.254056 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -135.040 Base-Backbone interact. energy: -1.257 local terms energy: -139.053528 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -501.767963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.767963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.374965 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -139.868 Base-Backbone interact. energy: 1.481 local terms energy: -131.495371 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -38.379 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -468.136619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.136619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.237954 (E_RNA) where: Base-Base interactions energy: -346.495 where: short stacking energy: -134.003 Base-Backbone interact. energy: -1.177 local terms energy: -122.565492 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -366.920675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.920675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.427017 (E_RNA) where: Base-Base interactions energy: -273.652 where: short stacking energy: -96.245 Base-Backbone interact. energy: 3.767 local terms energy: -105.541687 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -596.454328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.673609 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.005 local terms energy: -163.601974 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -581.316973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542296 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.001 local terms energy: -162.378788 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -578.611468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.611468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824154 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.001 local terms energy: -163.985951 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -564.616708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.616708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850778 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.001 local terms energy: -154.338137 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -50.441 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -559.633842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.633842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.950712 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.000 local terms energy: -152.257035 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -556.613488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.613488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.971650 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.808 local terms energy: -152.430865 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -506.547407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.547407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.959136 (E_RNA) where: Base-Base interactions energy: -375.435 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.473 local terms energy: -132.051449 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 1.412 (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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -512.678987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.678987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.247263 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -140.918 Base-Backbone interact. energy: 0.362 local terms energy: -134.544074 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -489.791413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.791413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.538597 (E_RNA) where: Base-Base interactions energy: -363.706 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.551 local terms energy: -126.281815 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -368.901161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.901161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.956860 (E_RNA) where: Base-Base interactions energy: -268.289 where: short stacking energy: -102.673 Base-Backbone interact. energy: 0.134 local terms energy: -110.552764 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -598.782177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896443 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.000 local terms energy: -161.626014 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -588.602937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.831609 (E_RNA) where: Base-Base interactions energy: -430.448 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.002 local terms energy: -161.863158 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -568.870012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004983 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.001 local terms energy: -154.316484 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -567.697327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.697327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370284 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.001 local terms energy: -156.637102 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -563.091233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169015 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.002 local terms energy: -154.166883 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.936 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: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -554.344946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.344946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799018 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.044 local terms energy: -145.505401 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -514.323923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011910 (E_RNA) where: Base-Base interactions energy: -376.759 where: short stacking energy: -139.131 Base-Backbone interact. energy: 2.531 local terms energy: -140.783698 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -38.879 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: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -497.968049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.968049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010760 (E_RNA) where: Base-Base interactions energy: -371.053 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.045 local terms energy: -128.912805 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -484.560669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.560669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.610443 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -133.280 Base-Backbone interact. energy: 2.780 local terms energy: -116.459423 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 2.050 (S_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: 484 Temperature: 1.350000 Total energy: -382.632779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.632779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.127278 (E_RNA) where: Base-Base interactions energy: -284.367 where: short stacking energy: -103.290 Base-Backbone interact. energy: 0.674 local terms energy: -110.595741 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 11.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -587.182215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408795 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.197 local terms energy: -164.061995 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -581.960131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370282 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.006 local terms energy: -164.138050 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -584.830854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135712 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -161.534 Base-Backbone interact. energy: 0.704 local terms energy: -166.316670 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.003 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -577.147189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666790 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.297 local terms energy: -146.402639 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -563.464262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253738 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.000 local terms energy: -154.640903 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.787 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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -546.464644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.729101 (E_RNA) where: Base-Base interactions energy: -402.919 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.080 local terms energy: -143.730254 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.831 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: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -504.287478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.287478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.649641 (E_RNA) where: Base-Base interactions energy: -373.618 where: short stacking energy: -139.589 Base-Backbone interact. energy: 2.031 local terms energy: -137.062478 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -495.597517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.597517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.462211 (E_RNA) where: Base-Base interactions energy: -366.557 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.669 local terms energy: -131.236349 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 2.865 (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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -494.166606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.166606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.024980 (E_RNA) where: Base-Base interactions energy: -369.283 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.680 local terms energy: -126.062106 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -37.581 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: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -378.372000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.372000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.774488 (E_RNA) where: Base-Base interactions energy: -283.459 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.217 local terms energy: -101.098171 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -593.686045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.191639 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.001 local terms energy: -165.251168 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -592.542862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222361 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.157 local terms energy: -166.134203 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -50.722 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: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -580.029013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.029013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.951466 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.001 local terms energy: -164.846698 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -566.617165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.617165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.876825 (E_RNA) where: Base-Base interactions energy: -408.444 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.042 local terms energy: -159.707908 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -549.743458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.743458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073746 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.021 local terms energy: -149.545283 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -554.243255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.131747 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.262 local terms energy: -154.415110 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -510.465930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.465930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.922486 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -141.602 Base-Backbone interact. energy: 0.471 local terms energy: -135.742421 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -39.151 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -484.176042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.176042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.339928 (E_RNA) where: Base-Base interactions energy: -360.287 where: short stacking energy: -127.653 Base-Backbone interact. energy: 0.000 local terms energy: -130.053636 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -483.658721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.658721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.522373 (E_RNA) where: Base-Base interactions energy: -348.981 where: short stacking energy: -132.286 Base-Backbone interact. energy: 1.317 local terms energy: -139.857786 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -38.673 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: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -409.622951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.622951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.794494 (E_RNA) where: Base-Base interactions energy: -296.425 where: short stacking energy: -110.620 Base-Backbone interact. energy: 0.068 local terms energy: -121.437799 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -583.711026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.711026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883848 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.001 local terms energy: -161.145658 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.219 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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -586.146030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.146030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.580987 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.011 local terms energy: -162.191503 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.243 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: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -587.449734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.449734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705563 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.122 local terms energy: -171.624074 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -572.009728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.009728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394568 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.000 local terms energy: -145.973971 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -552.353904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.353904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535386 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.003 local terms energy: -147.378584 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -549.190228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.190228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444473 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -147.072 Base-Backbone interact. energy: 2.094 local terms energy: -142.889424 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -50.466 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: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -504.865656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.865656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.459135 (E_RNA) where: Base-Base interactions energy: -364.889 where: short stacking energy: -130.391 Base-Backbone interact. energy: -0.879 local terms energy: -140.690798 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -40.330 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: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -494.150675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.703879 (E_RNA) where: Base-Base interactions energy: -357.757 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.214 local terms energy: -137.732891 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -481.925848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.925848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.947953 (E_RNA) where: Base-Base interactions energy: -353.042 where: short stacking energy: -127.733 Base-Backbone interact. energy: -1.224 local terms energy: -130.681843 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -382.442822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.442822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.353002 (E_RNA) where: Base-Base interactions energy: -272.825 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.917 local terms energy: -117.611691 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -589.429082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.429082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838314 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.002 local terms energy: -163.616792 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -581.785008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832710 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.002 local terms energy: -165.152515 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -575.943273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475585 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.123 local terms energy: -164.369014 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -564.895186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353691 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.150 local terms energy: -151.630429 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.093 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -561.116709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708058 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.030 local terms energy: -155.776893 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -553.072493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.708228 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.007 local terms energy: -138.535181 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -513.447895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.447895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.875114 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -137.655 Base-Backbone interact. energy: -1.785 local terms energy: -135.783259 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -481.374209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.374209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235027 (E_RNA) where: Base-Base interactions energy: -360.574 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.122 local terms energy: -121.539229 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -417.926982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.926982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.181399 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -117.744 Base-Backbone interact. energy: 6.327 local terms energy: -112.229214 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 4.254 (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: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -470.930155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.930155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.005886 (E_RNA) where: Base-Base interactions energy: -353.756 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.502 local terms energy: -125.747955 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -593.073399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.073399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304854 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.002 local terms energy: -164.703001 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.999 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: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -580.145733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.145733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.353917 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.001 local terms energy: -162.289484 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -582.529281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982284 (E_RNA) where: Base-Base interactions energy: -417.308 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.001 local terms energy: -165.673756 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -579.099326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.099326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485685 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.600 local terms energy: -159.703090 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -565.308682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971662 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.295 local terms energy: -154.835206 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -528.470558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.470558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.882572 (E_RNA) where: Base-Base interactions energy: -394.554 where: short stacking energy: -142.869 Base-Backbone interact. energy: 1.965 local terms energy: -136.294204 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -561.258860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.258860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489998 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.125 local terms energy: -150.758172 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -493.722614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.722614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403975 (E_RNA) where: Base-Base interactions energy: -369.612 where: short stacking energy: -132.729 Base-Backbone interact. energy: 1.084 local terms energy: -126.876097 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -39.442 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -401.630385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.630385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.973088 (E_RNA) where: Base-Base interactions energy: -297.550 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.420 local terms energy: -110.003142 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -474.445550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.445550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.461887 (E_RNA) where: Base-Base interactions energy: -345.666 where: short stacking energy: -126.671 Base-Backbone interact. energy: 3.598 local terms energy: -136.393386 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 4.016 (S_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: 490 Temperature: 0.900000 Total energy: -598.650484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.788941 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.006 local terms energy: -168.972206 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -53.233 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: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -591.147708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.537157 (E_RNA) where: Base-Base interactions energy: -424.010 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.001 local terms energy: -168.102896 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -591.163170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.265512 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.007 local terms energy: -159.590225 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.947 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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -575.391364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.592513 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.003 local terms energy: -157.645953 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -560.227223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925935 (E_RNA) where: Base-Base interactions energy: -407.706 where: short stacking energy: -153.682 Base-Backbone interact. energy: 1.403 local terms energy: -154.622642 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -520.590435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.590435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.529473 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -147.858 Base-Backbone interact. energy: 1.279 local terms energy: -141.820361 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -41.477 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: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -546.193717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.193717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478069 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.023 local terms energy: -139.308154 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -46.804 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: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -490.923609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.923609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.731494 (E_RNA) where: Base-Base interactions energy: -360.117 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.573 local terms energy: -134.187828 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -475.031817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.031817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.891129 (E_RNA) where: Base-Base interactions energy: -351.751 where: short stacking energy: -129.505 Base-Backbone interact. energy: 0.748 local terms energy: -127.888060 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -395.289980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.289980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.741883 (E_RNA) where: Base-Base interactions energy: -293.060 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.801 local terms energy: -103.880921 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -596.257729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.487492 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.003 local terms energy: -168.411599 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -52.963 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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -589.974001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087604 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.003 local terms energy: -161.229955 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -578.948678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.948678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371589 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.001 local terms energy: -160.458300 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -572.802916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256666 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.075 local terms energy: -151.527958 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.078 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -573.466832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.466832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750427 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.013 local terms energy: -150.962319 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -551.841684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746284 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.293 local terms energy: -145.848499 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -503.574573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.574573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.928000 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.308 local terms energy: -132.587472 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -502.171118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.171118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.673943 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.045 local terms energy: -128.070554 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -479.470811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.470811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.838212 (E_RNA) where: Base-Base interactions energy: -362.509 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.202 local terms energy: -118.127320 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -393.205449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.205449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.213384 (E_RNA) where: Base-Base interactions energy: -309.453 where: short stacking energy: -108.062 Base-Backbone interact. energy: 2.142 local terms energy: -89.902836 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -591.879668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.879668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272371 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.000 local terms energy: -161.936381 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.294 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: 492 Temperature: 0.950000 Total energy: -585.421065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773376 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.001 local terms energy: -162.898626 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -51.635 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -578.543552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.677479 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.002 local terms energy: -158.110522 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -572.789604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.789604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274144 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.002 local terms energy: -146.017440 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.419 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -572.689746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867870 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.017 local terms energy: -152.630482 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -549.416993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617335 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.005 local terms energy: -144.669304 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -504.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.008997 (E_RNA) where: Base-Base interactions energy: -378.407 where: short stacking energy: -143.606 Base-Backbone interact. energy: 0.646 local terms energy: -130.248106 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -501.831805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.831805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125383 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -138.050 Base-Backbone interact. energy: -1.204 local terms energy: -119.798335 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -35.942 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -487.632935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.632935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.456339 (E_RNA) where: Base-Base interactions energy: -348.896 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.043 local terms energy: -143.517318 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -384.717682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.717682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.150545 (E_RNA) where: Base-Base interactions energy: -270.278 where: short stacking energy: -99.474 Base-Backbone interact. energy: -0.150 local terms energy: -119.742471 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -591.801417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.801417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131660 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.003 local terms energy: -165.991321 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -589.196971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506329 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.001 local terms energy: -164.891221 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -49.949 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: 493 Temperature: 1.000000 Total energy: -587.013980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698812 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.003 local terms energy: -161.314799 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -52.196 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: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -570.456279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660001 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.003 local terms energy: -153.116721 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -577.614077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.614077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.614077 (E_RNA) where: Base-Base interactions energy: -421.193 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.001 local terms energy: -156.420168 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -558.292607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815208 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.001 local terms energy: -146.723346 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -500.273273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.273273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.908560 (E_RNA) where: Base-Base interactions energy: -354.369 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.269 local terms energy: -146.270748 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -495.337473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.337473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497270 (E_RNA) where: Base-Base interactions energy: -371.053 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.518 local terms energy: -124.926127 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -480.303942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.303942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.694026 (E_RNA) where: Base-Base interactions energy: -350.569 where: short stacking energy: -128.673 Base-Backbone interact. energy: 1.073 local terms energy: -132.198262 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -354.511089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.511089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.700037 (E_RNA) where: Base-Base interactions energy: -261.129 where: short stacking energy: -98.410 Base-Backbone interact. energy: 0.237 local terms energy: -107.096852 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 12.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -596.584396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759041 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.041 local terms energy: -171.863886 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -586.084598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.084598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239623 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.000 local terms energy: -165.423354 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -570.574327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089992 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.003 local terms energy: -150.157217 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -571.459982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671987 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.000 local terms energy: -159.493064 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -567.528804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885460 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.002 local terms energy: -152.531051 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -563.092087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.092087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.491422 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.011 local terms energy: -149.648330 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -51.310 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: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -515.173508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.173508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.178333 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -150.731 Base-Backbone interact. energy: -1.148 local terms energy: -133.013624 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -38.774 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: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -500.661639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.661639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.114681 (E_RNA) where: Base-Base interactions energy: -369.026 where: short stacking energy: -136.273 Base-Backbone interact. energy: 0.693 local terms energy: -132.780834 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -356.906403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.906403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.943951 (E_RNA) where: Base-Base interactions energy: -263.010 where: short stacking energy: -98.307 Base-Backbone interact. energy: 1.131 local terms energy: -109.065188 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 14.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -462.448110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.448110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.482174 (E_RNA) where: Base-Base interactions energy: -342.124 where: short stacking energy: -126.017 Base-Backbone interact. energy: -1.306 local terms energy: -121.051735 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -10.244 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 2.034 (S_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: 495 Temperature: 0.900000 Total energy: -597.105315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385847 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.000 local terms energy: -174.455335 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -583.828858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.211864 (E_RNA) where: Base-Base interactions energy: -425.335 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.001 local terms energy: -160.167667 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -585.230647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.230647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250539 (E_RNA) where: Base-Base interactions energy: -424.574 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.122 local terms energy: -160.553822 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -584.508596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.508596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.742220 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.002 local terms energy: -162.292583 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.948 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: 495 Temperature: 1.100000 Total energy: -566.574085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.574085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.770118 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.239 local terms energy: -149.725419 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -48.288 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: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -556.041975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.041975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505285 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -160.840 Base-Backbone interact. energy: 1.936 local terms energy: -146.629983 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -506.898134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.898134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.447688 (E_RNA) where: Base-Base interactions energy: -368.211 where: short stacking energy: -135.046 Base-Backbone interact. energy: 2.024 local terms energy: -141.260586 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -39.181 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: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -502.203160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.203160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.156078 (E_RNA) where: Base-Base interactions energy: -370.297 where: short stacking energy: -134.440 Base-Backbone interact. energy: 0.594 local terms energy: -135.452970 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -369.077439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.077439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.022721 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -111.003 Base-Backbone interact. energy: -1.070 local terms energy: -111.717120 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 11.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -409.590821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.590821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.446569 (E_RNA) where: Base-Base interactions energy: -299.190 where: short stacking energy: -108.713 Base-Backbone interact. energy: -0.438 local terms energy: -120.818580 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 10.856 (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: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -589.435395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739434 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.002 local terms energy: -162.501257 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -592.051895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467091 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.002 local terms energy: -160.933880 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -50.643 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: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -575.666340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.666340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941983 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.001 local terms energy: -161.480468 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.651 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: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -577.670653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.670653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.946381 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.002 local terms energy: -160.903976 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -567.845879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.275397 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.001 local terms energy: -147.715757 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -564.607332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.941892 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.001 local terms energy: -151.827653 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.095 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: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -500.802802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.802802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.167835 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -129.785 Base-Backbone interact. energy: -1.761 local terms energy: -137.634970 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -497.210699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.210699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.773023 (E_RNA) where: Base-Base interactions energy: -358.407 where: short stacking energy: -136.457 Base-Backbone interact. energy: 1.191 local terms energy: -140.557146 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -489.769430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.769430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560144 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -130.750 Base-Backbone interact. energy: 2.003 local terms energy: -128.745844 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -364.176330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.176330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.960214 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -97.460 Base-Backbone interact. energy: -1.041 local terms energy: -108.632661 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -591.373240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.373240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001372 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.002 local terms energy: -164.577643 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -585.865309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.865309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.204476 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.165 local terms energy: -168.195377 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -587.075470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114383 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.001 local terms energy: -160.416971 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -578.660072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898313 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.027 local terms energy: -160.135653 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.941 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: 497 Temperature: 1.100000 Total energy: -565.300432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.300432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.074729 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.002 local terms energy: -154.709371 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.586 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: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -567.247779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434947 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.002 local terms energy: -146.040425 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.913 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: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -502.966872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.966872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.047979 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -138.033 Base-Backbone interact. energy: 1.911 local terms energy: -135.983621 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -38.633 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: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -493.224036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.224036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620770 (E_RNA) where: Base-Base interactions energy: -359.894 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.397 local terms energy: -135.329720 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -492.158320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.158320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.021993 (E_RNA) where: Base-Base interactions energy: -377.708 where: short stacking energy: -133.403 Base-Backbone interact. energy: 0.453 local terms energy: -118.767174 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -38.420 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -354.940055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.940055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.543065 (E_RNA) where: Base-Base interactions energy: -255.931 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.163 local terms energy: -107.448630 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -600.407907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856797 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.004 local terms energy: -163.553546 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -578.347726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.506073 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.157 local terms energy: -162.119316 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.403 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: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -583.275177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754620 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.003 local terms energy: -169.221301 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -567.975367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299626 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.001 local terms energy: -153.907809 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.468 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: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -568.841203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.841203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981222 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.575 local terms energy: -153.446678 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.171 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: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -553.046988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475232 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.052 local terms energy: -149.567848 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -511.325189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.325189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.883288 (E_RNA) where: Base-Base interactions energy: -376.955 where: short stacking energy: -135.078 Base-Backbone interact. energy: -1.294 local terms energy: -133.633878 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -504.503171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.503171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.581790 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.103 local terms energy: -139.974211 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -483.615715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.615715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.165640 (E_RNA) where: Base-Base interactions energy: -352.634 where: short stacking energy: -129.589 Base-Backbone interact. energy: 2.017 local terms energy: -137.548091 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -344.102685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.102685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.492666 (E_RNA) where: Base-Base interactions energy: -253.262 where: short stacking energy: -87.260 Base-Backbone interact. energy: 0.695 local terms energy: -97.925518 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -602.222844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.222844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.766446 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.001 local terms energy: -170.725319 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.545 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: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -578.358883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946840 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.123 local terms energy: -164.273036 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -579.751015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842663 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.001 local terms energy: -156.317111 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -572.057928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.057928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124095 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.001 local terms energy: -151.984999 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -46.815 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: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -573.712322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.712322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499615 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.007 local terms energy: -162.216854 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -564.169124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793849 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.005 local terms energy: -157.606736 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -520.853491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.853491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.379304 (E_RNA) where: Base-Base interactions energy: -384.913 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.811 local terms energy: -135.655648 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -495.987780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.987780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.370446 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.709 local terms energy: -128.929359 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -475.563659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.563659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.789518 (E_RNA) where: Base-Base interactions energy: -358.135 where: short stacking energy: -128.415 Base-Backbone interact. energy: -0.498 local terms energy: -118.157128 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -35.417 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: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -361.272473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.272473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.038743 (E_RNA) where: Base-Base interactions energy: -258.941 where: short stacking energy: -94.409 Base-Backbone interact. energy: -1.425 local terms energy: -109.672518 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -582.734145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843250 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.006 local terms energy: -156.515478 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -592.861108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.861108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895107 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.123 local terms energy: -163.167166 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.156 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -575.977604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.023376 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.004 local terms energy: -158.629209 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -573.823945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033352 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.004 local terms energy: -152.603985 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -563.289814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.289814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434086 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.003 local terms energy: -151.961837 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -551.970369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477204 (E_RNA) where: Base-Base interactions energy: -414.736 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.243 local terms energy: -137.498536 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -45.623 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: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -500.627323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.627323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.776001 (E_RNA) where: Base-Base interactions energy: -367.366 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.266 local terms energy: -139.144171 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -506.624061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.624061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.313732 (E_RNA) where: Base-Base interactions energy: -383.817 where: short stacking energy: -142.524 Base-Backbone interact. energy: 0.260 local terms energy: -128.756842 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 5.690 (S_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: 500 Temperature: 1.300000 Total energy: -471.139147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.139147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.306876 (E_RNA) where: Base-Base interactions energy: -340.409 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.025 local terms energy: -131.873668 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 1.168 (S_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: 500 Temperature: 1.350000 Total energy: -328.959608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.959608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.914947 (E_RNA) where: Base-Base interactions energy: -234.224 where: short stacking energy: -88.461 Base-Backbone interact. energy: 3.608 local terms energy: -109.299275 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 10.955 (S_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: 501 Temperature: 0.900000 Total energy: -584.025992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212465 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.287 local terms energy: -159.715488 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -579.116753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.116753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262723 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.166 local terms energy: -161.408255 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.703 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: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -591.592869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.764966 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.001 local terms energy: -163.623761 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -49.665 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: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -568.757019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.757019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.311159 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.006 local terms energy: -159.278905 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -564.341647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.853925 (E_RNA) where: Base-Base interactions energy: -402.459 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.470 local terms energy: -163.275113 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -557.276063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.276063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763465 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.001 local terms energy: -146.661989 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -506.158041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.158041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.141636 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -128.611 Base-Backbone interact. energy: 2.220 local terms energy: -143.846209 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.984 (S_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: 501 Temperature: 1.250000 Total energy: -475.429904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.429904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.187669 (E_RNA) where: Base-Base interactions energy: -346.700 where: short stacking energy: -132.079 Base-Backbone interact. energy: -0.936 local terms energy: -129.552262 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -480.851848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.679879 (E_RNA) where: Base-Base interactions energy: -363.494 where: short stacking energy: -136.922 Base-Backbone interact. energy: 7.424 local terms energy: -130.609194 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -359.135050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.135050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.747199 (E_RNA) where: Base-Base interactions energy: -260.414 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.249 local terms energy: -114.083273 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 15.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14486022 moves confirmed later: 14687761 all moves confirmed: 29173783 percent of confirmed moves: 3.646723 current total energy: -554.686906 recalc. total energy: -554.686906 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14224801 moves confirmed later: 14412934 all moves confirmed: 28637735 percent of confirmed moves: 3.579717 current total energy: -545.857809 recalc. total energy: -545.857809 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14258599 moves confirmed later: 14450944 all moves confirmed: 28709543 percent of confirmed moves: 3.588693 current total energy: -538.525351 recalc. total energy: -538.525351 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14301971 moves confirmed later: 14499702 all moves confirmed: 28801673 percent of confirmed moves: 3.600209 current total energy: -534.393168 recalc. total energy: -534.393168 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15914417 moves confirmed later: 16150909 all moves confirmed: 32065326 percent of confirmed moves: 4.008166 current total energy: -503.572119 recalc. total energy: -503.572119 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14474677 moves confirmed later: 14673056 all moves confirmed: 29147733 percent of confirmed moves: 3.643467 current total energy: -526.653200 recalc. total energy: -526.653200 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15914527 moves confirmed later: 16156237 all moves confirmed: 32070764 percent of confirmed moves: 4.008845 current total energy: -453.908860 recalc. total energy: -453.908860 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17109128 moves confirmed later: 17368309 all moves confirmed: 34477437 percent of confirmed moves: 4.309680 current total energy: -461.608649 recalc. total energy: -461.608649 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16711422 moves confirmed later: 16964024 all moves confirmed: 33675446 percent of confirmed moves: 4.209431 current total energy: -405.432447 recalc. total energy: -405.432447 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 18262261 moves confirmed later: 18544454 all moves confirmed: 36806715 percent of confirmed moves: 4.600839 current total energy: -310.540933 recalc. total energy: -310.540933 out arg RESULTS//1/ID_140-46c39913_01 Time of doing 8000000 iterations: 7535.641 seconds